SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H72-b66e64a9/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -359.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933797 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.456 local terms energy: -105.257161 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -377.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850555 (E_RNA) where: Base-Base interactions energy: -276.569 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.294 local terms energy: -114.986862 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -399.784410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.797873 (E_RNA) where: Base-Base interactions energy: -308.233 where: short stacking energy: -113.298 Base-Backbone interact. energy: -1.363 local terms energy: -98.201319 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -403.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.669459 (E_RNA) where: Base-Base interactions energy: -287.500 where: short stacking energy: -115.048 Base-Backbone interact. energy: -1.890 local terms energy: -125.279080 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -394.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.483928 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -113.895 Base-Backbone interact. energy: 1.702 local terms energy: -104.535409 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -407.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195510 (E_RNA) where: Base-Base interactions energy: -310.085 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.587 local terms energy: -109.522991 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 13.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -386.982197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.501245 (E_RNA) where: Base-Base interactions energy: -288.582 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.150 local terms energy: -109.768857 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -473.937154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340819 (E_RNA) where: Base-Base interactions energy: -350.546 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.492 local terms energy: -132.302975 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -419.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786211 (E_RNA) where: Base-Base interactions energy: -311.291 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.487 local terms energy: -118.008335 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -432.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.400104 (E_RNA) where: Base-Base interactions energy: -327.568 where: short stacking energy: -122.525 Base-Backbone interact. energy: -1.182 local terms energy: -113.670458 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -468.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450424 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.627 local terms energy: -129.059017 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -454.868933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.911413 (E_RNA) where: Base-Base interactions energy: -334.349 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.657 local terms energy: -129.905447 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -431.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142728 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -126.801 Base-Backbone interact. energy: 0.834 local terms energy: -111.564305 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 16.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -432.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.387323 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -123.609 Base-Backbone interact. energy: 2.831 local terms energy: -115.362150 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -480.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574279 (E_RNA) where: Base-Base interactions energy: -351.020 where: short stacking energy: -140.679 Base-Backbone interact. energy: 4.052 local terms energy: -140.606199 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -458.489435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608620 (E_RNA) where: Base-Base interactions energy: -332.634 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.021 local terms energy: -132.412399 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -445.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.286743 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.141 local terms energy: -125.276588 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 13.311 (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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -436.485974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.485974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.791089 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -126.211 Base-Backbone interact. energy: 2.651 local terms energy: -117.743693 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225741 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.340 local terms energy: -136.166521 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 8.820 (S_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: 10 Temperature: 0.950000 Total energy: -498.952820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374064 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -142.601 Base-Backbone interact. energy: -2.001 local terms energy: -135.012440 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -486.262067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.262067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642484 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.208 local terms energy: -131.523543 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -463.697956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.697956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747759 (E_RNA) where: Base-Base interactions energy: -344.862 where: short stacking energy: -137.489 Base-Backbone interact. energy: 0.441 local terms energy: -130.326397 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -475.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.111589 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.779 local terms energy: -125.367926 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613362 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.248 local terms energy: -136.338300 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -488.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045838 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -131.564 Base-Backbone interact. energy: -1.490 local terms energy: -135.338542 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 5.225 (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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -493.468286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.468286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632901 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -140.207 Base-Backbone interact. energy: 0.930 local terms energy: -133.144703 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 4.165 (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: 11 Temperature: 1.100000 Total energy: -478.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094640 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.293 local terms energy: -128.345672 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -516.494891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.855370 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.320 local terms energy: -149.171981 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -465.367757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.367757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.037178 (E_RNA) where: Base-Base interactions energy: -337.067 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.058 local terms energy: -134.911771 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -480.688354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839811 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -141.787 Base-Backbone interact. energy: 2.969 local terms energy: -117.194981 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.034614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604762 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.268 local terms energy: -127.520842 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.161 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -503.042497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.499506 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.469 local terms energy: -152.908833 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.344146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813528 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.428 local terms energy: -132.194265 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 6.469 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -512.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679171 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.734 local terms energy: -141.659066 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 3.390 (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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -491.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177045 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.180 local terms energy: -127.916638 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.398 (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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -463.728669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.728669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522548 (E_RNA) where: Base-Base interactions energy: -344.902 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.466 local terms energy: -130.154098 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -465.898404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450830 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.065 local terms energy: -122.791267 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -512.071635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325834 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -147.971 Base-Backbone interact. energy: -1.164 local terms energy: -141.930034 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 6.254 (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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -482.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287363 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.197 local terms energy: -130.878720 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -512.952140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218340 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.900 local terms energy: -148.727982 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -465.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.955161 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.011 local terms energy: -121.572256 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.026334 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -137.578 Base-Backbone interact. energy: 0.502 local terms energy: -123.650602 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -514.167395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210322 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.193 local terms energy: -127.689536 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -39.591 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -482.727679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.727679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574702 (E_RNA) where: Base-Base interactions energy: -363.001 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.212 local terms energy: -124.361873 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 4.847 (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: 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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089504 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.337 local terms energy: -151.489239 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -505.400713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.400713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.654031 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.199 local terms energy: -147.977739 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -531.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898175 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.138 local terms energy: -152.594246 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -485.823121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015060 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.310 local terms energy: -131.419751 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -478.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322007 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.496 local terms energy: -132.698212 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.682867 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.328 local terms energy: -124.115128 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -524.929828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091196 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.011 local terms energy: -132.006802 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -503.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.626011 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.105 local terms energy: -129.767854 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.271892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455257 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.261 local terms energy: -152.217794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -536.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.787642 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.012 local terms energy: -145.048905 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -510.386904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.386904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373682 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.235 local terms energy: -132.217479 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117871 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -136.252 Base-Backbone interact. energy: 2.800 local terms energy: -133.030348 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 6.623 (S_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: 15 Temperature: 1.100000 Total energy: -477.642647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.146650 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.441 local terms energy: -149.179539 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -530.679657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.899036 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.091 local terms energy: -136.574897 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -41.575 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.655895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563581 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -140.848 Base-Backbone interact. energy: 0.319 local terms energy: -127.073290 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -481.509597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.509597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.754165 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -141.587 Base-Backbone interact. energy: 3.772 local terms energy: -116.114052 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 8.245 (S_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: 15 Temperature: 1.300000 Total energy: -420.946912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.946912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.930197 (E_RNA) where: Base-Base interactions energy: -309.213 where: short stacking energy: -123.150 Base-Backbone interact. energy: -1.613 local terms energy: -119.104291 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -540.049454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.440627 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.080 local terms energy: -138.858565 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551054 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.068 local terms energy: -141.849061 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -503.517419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.517419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.097014 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.489 local terms energy: -142.579763 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -504.184157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506727 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -140.506 Base-Backbone interact. energy: -1.476 local terms energy: -130.095920 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -546.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829763 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -156.252 Base-Backbone interact. energy: 1.435 local terms energy: -138.735608 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -472.645600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.645600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.047476 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.711 local terms energy: -133.755055 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 8.402 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -509.272580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707244 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.435 local terms energy: -136.049398 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -453.147107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.424699 (E_RNA) where: Base-Base interactions energy: -349.037 where: short stacking energy: -126.050 Base-Backbone interact. energy: 3.591 local terms energy: -116.978600 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -427.919315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.919315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.374626 (E_RNA) where: Base-Base interactions energy: -313.809 where: short stacking energy: -127.432 Base-Backbone interact. energy: 0.032 local terms energy: -126.597681 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 12.455 (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: 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -547.939655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556048 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.104 local terms energy: -149.654893 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716022 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.431 local terms energy: -139.480841 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -495.228640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819121 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.706 local terms energy: -132.799545 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 8.590 (S_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: 17 Temperature: 1.050000 Total energy: -557.636027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.636027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882275 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.018 local terms energy: -149.571716 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -473.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036296 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.343 local terms energy: -142.534214 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -520.431811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.431811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.353494 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -141.460 Base-Backbone interact. energy: 2.470 local terms energy: -140.762542 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -470.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827999 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.464 local terms energy: -136.434074 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 6.894 (S_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: 17 Temperature: 1.250000 Total energy: -433.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.309925 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.030 local terms energy: -127.916451 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -454.083135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.190935 (E_RNA) where: Base-Base interactions energy: -342.867 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.335 local terms energy: -117.989440 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -538.656170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.656170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900618 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.062 local terms energy: -146.720538 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -41.172 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031217 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.468 local terms energy: -148.554675 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -555.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073899 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.004 local terms energy: -148.659301 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -488.070270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.070270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.273667 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.493 local terms energy: -138.942769 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -522.490601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736489 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.390 local terms energy: -142.405096 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -483.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.583800 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.378 local terms energy: -127.695990 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -515.687438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.687438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.561142 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.036 local terms energy: -123.150916 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -456.756976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.006215 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.576 local terms energy: -116.814240 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -461.990822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298785 (E_RNA) where: Base-Base interactions energy: -346.180 where: short stacking energy: -134.736 Base-Backbone interact. energy: 0.015 local terms energy: -124.134016 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -363.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437798 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -96.417 Base-Backbone interact. energy: 0.636 local terms energy: -109.690503 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -535.010540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.894034 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.011 local terms energy: -151.505185 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -565.540325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732088 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.037 local terms energy: -142.530604 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -537.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058138 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.814 local terms energy: -148.317547 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -549.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318343 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.692 local terms energy: -140.946522 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -476.293075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911788 (E_RNA) where: Base-Base interactions energy: -355.130 where: short stacking energy: -142.400 Base-Backbone interact. energy: 0.687 local terms energy: -134.468955 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -522.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814569 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -140.914 Base-Backbone interact. energy: 1.641 local terms energy: -138.040955 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.561816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.561816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404886 (E_RNA) where: Base-Base interactions energy: -347.811 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.047 local terms energy: -113.547123 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -459.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.837536 (E_RNA) where: Base-Base interactions energy: -346.699 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.552 local terms energy: -120.586575 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 8.835 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -455.375970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.375970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.993187 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.172 local terms energy: -128.738217 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -390.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.688344 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.346 local terms energy: -109.766832 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -570.137556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.320574 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -151.774998 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -522.028465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552005 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -147.412 Base-Backbone interact. energy: -1.193 local terms energy: -135.643607 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -37.996 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: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -571.216539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393593 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -161.729 Base-Backbone interact. energy: 0.826 local terms energy: -146.928237 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.519 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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -538.615253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784036 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -150.596 Base-Backbone interact. energy: 0.170 local terms energy: -152.454507 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -523.949267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199436 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.306 local terms energy: -141.588070 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.573 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -477.106885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249998 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.540 local terms energy: -132.917579 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 7.143 (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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -477.465534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.465534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.795914 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.938 local terms energy: -135.113852 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -458.030903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500445 (E_RNA) where: Base-Base interactions energy: -346.058 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.011 local terms energy: -118.453384 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 6.470 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -448.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677534 (E_RNA) where: Base-Base interactions energy: -332.662 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.057 local terms energy: -121.958420 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -447.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098084 (E_RNA) where: Base-Base interactions energy: -329.970 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.516 local terms energy: -122.612598 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -574.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018960 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.003 local terms energy: -154.561636 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -579.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456463 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.469 local terms energy: -157.243418 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -42.950 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -531.785855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839223 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.430 local terms energy: -136.289070 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -536.427361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129282 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.421 local terms energy: -154.350678 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -527.673617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952141 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.032 local terms energy: -148.504664 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -490.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285307 (E_RNA) where: Base-Base interactions energy: -363.644 where: short stacking energy: -140.502 Base-Backbone interact. energy: 0.184 local terms energy: -134.825555 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -479.728931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693517 (E_RNA) where: Base-Base interactions energy: -345.537 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.630 local terms energy: -141.526241 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 7.965 (S_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: 21 Temperature: 1.250000 Total energy: -440.342850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.342850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230542 (E_RNA) where: Base-Base interactions energy: -322.611 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.604 local terms energy: -130.016034 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 12.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -436.443955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.443955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.717914 (E_RNA) where: Base-Base interactions energy: -328.164 where: short stacking energy: -119.916 Base-Backbone interact. energy: 2.115 local terms energy: -115.668989 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -455.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358433 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -127.255 Base-Backbone interact. energy: 1.095 local terms energy: -129.769269 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -584.397471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.559499 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.273 local terms energy: -154.185848 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -569.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860868 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.576 local terms energy: -150.995466 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 2.574 (S_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: 22 Temperature: 1.000000 Total energy: -525.191355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.191355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148735 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.140 local terms energy: -138.521649 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -535.969121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171268 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.607 local terms energy: -137.982107 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 4.202 (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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -521.439124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143456 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.015 local terms energy: -145.219746 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.468355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.468355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.315956 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.572 local terms energy: -128.406397 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 5.848 (S_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: 22 Temperature: 1.200000 Total energy: -477.034728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.034728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021508 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.140 local terms energy: -121.524458 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -448.881846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.881846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.769123 (E_RNA) where: Base-Base interactions energy: -323.373 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.545 local terms energy: -131.850972 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 6.887 (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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -466.143490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186763 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.819 local terms energy: -122.729775 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -443.967491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.928279 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.128 local terms energy: -106.645651 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 6.961 (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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637635 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.254 local terms energy: -149.805434 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -574.161000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175673 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.008 local terms energy: -159.216077 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -512.747025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.747025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138048 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.086 local terms energy: -143.600455 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 4.391 (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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -550.225862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536371 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.070 local terms energy: -149.547362 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 1.311 (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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -523.480322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757596 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.667 local terms energy: -141.933735 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -496.071126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904756 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -138.328 Base-Backbone interact. energy: 0.282 local terms energy: -132.218261 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -481.602795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.602795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124644 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.049 local terms energy: -135.131592 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -453.810721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.810721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140136 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.052 local terms energy: -124.351453 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -453.343570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.343570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377445 (E_RNA) where: Base-Base interactions energy: -322.250 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.006 local terms energy: -133.120908 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -448.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.296205 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -128.952 Base-Backbone interact. energy: 2.170 local terms energy: -114.568680 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 5.564 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -574.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886605 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -151.431381 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -581.450821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657824 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.659 local terms energy: -150.458120 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -549.399657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684152 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -155.139 Base-Backbone interact. energy: 1.087 local terms energy: -158.237892 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -506.178203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802687 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -143.350 Base-Backbone interact. energy: -0.392 local terms energy: -148.441447 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.050646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082938 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -145.519 Base-Backbone interact. energy: -1.243 local terms energy: -149.505705 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -499.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236347 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.111 local terms energy: -137.085480 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 5.403 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -462.821552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.821552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.785394 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.585 local terms energy: -126.606520 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 6.964 (S_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: 24 Temperature: 1.250000 Total energy: -478.213545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.301840 (E_RNA) where: Base-Base interactions energy: -354.765 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.432 local terms energy: -130.104880 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. 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: -436.241763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.241763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.493746 (E_RNA) where: Base-Base interactions energy: -329.755 where: short stacking energy: -128.613 Base-Backbone interact. energy: 0.122 local terms energy: -111.861155 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 5.252 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -420.180649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.180649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268421 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.155 local terms energy: -120.858036 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 12.088 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -577.286853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528030 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.211 local terms energy: -161.403198 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -581.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150747 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.547 local terms energy: -149.260174 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -44.626 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -549.421703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015147 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.070 local terms energy: -149.194127 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -517.327178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356796 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.403 local terms energy: -150.772103 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -516.962576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.962576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460587 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.300 local terms energy: -139.981475 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -502.173531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435028 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.110 local terms energy: -133.495103 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -475.047292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.047292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.872489 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.543 local terms energy: -135.979959 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -431.479458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.479458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.727403 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -111.411 Base-Backbone interact. energy: 0.062 local terms energy: -104.691857 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -470.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.040391 (E_RNA) where: Base-Base interactions energy: -343.535 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.437 local terms energy: -136.068199 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -455.396375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.396375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.703820 (E_RNA) where: Base-Base interactions energy: -324.883 where: short stacking energy: -120.841 Base-Backbone interact. energy: -1.162 local terms energy: -139.658212 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -591.185607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512098 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -165.169 Base-Backbone interact. energy: 0.364 local terms energy: -159.016302 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -576.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635016 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.009 local terms energy: -160.324052 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -553.667910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323807 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -155.210 Base-Backbone interact. energy: 0.029 local terms energy: -147.247360 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.922 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -507.189358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.189358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.197447 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -152.491 Base-Backbone interact. energy: 1.569 local terms energy: -153.090632 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -512.436635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.085605 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.179 local terms energy: -128.261454 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 3.649 (S_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: 26 Temperature: 1.150000 Total energy: -490.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410388 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -132.497 Base-Backbone interact. energy: 0.704 local terms energy: -129.750016 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -463.831622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429963 (E_RNA) where: Base-Base interactions energy: -342.548 where: short stacking energy: -136.355 Base-Backbone interact. energy: 2.704 local terms energy: -128.586324 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 4.598 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -455.021173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460564 (E_RNA) where: Base-Base interactions energy: -340.999 where: short stacking energy: -122.754 Base-Backbone interact. energy: -1.207 local terms energy: -119.255166 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -475.967829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.298625 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.121 local terms energy: -129.551090 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -451.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.887984 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.563 local terms energy: -113.308819 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -590.896888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350386 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.780 local terms energy: -166.248591 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -590.883079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154860 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.001 local terms energy: -158.500368 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -543.244720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778652 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.067 local terms energy: -132.128305 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.516 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -504.567343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616594 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.454 local terms energy: -134.458510 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.972 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -528.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378132 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.340 local terms energy: -138.977013 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 3.725 (S_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: 27 Temperature: 1.150000 Total energy: -496.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.012920 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.381 local terms energy: -126.888366 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -452.826403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.186272 (E_RNA) where: Base-Base interactions energy: -330.475 where: short stacking energy: -121.945 Base-Backbone interact. energy: 0.244 local terms energy: -124.955677 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -497.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081881 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -142.937 Base-Backbone interact. energy: 0.615 local terms energy: -124.990052 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -466.454631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.071611 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.170 local terms energy: -136.311053 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -448.558056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.558056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.351782 (E_RNA) where: Base-Base interactions energy: -342.257 where: short stacking energy: -130.956 Base-Backbone interact. energy: 0.585 local terms energy: -115.679355 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -588.300156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637723 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.538404 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -590.018088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150028 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.249 local terms energy: -155.268336 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.169 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -539.303681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460874 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -151.123 Base-Backbone interact. energy: 0.928 local terms energy: -137.442172 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -494.859008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407760 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -138.056 Base-Backbone interact. energy: 0.143 local terms energy: -139.153334 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.651161 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.362 local terms energy: -135.710313 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -495.373853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.863316 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -139.964 Base-Backbone interact. energy: 1.485 local terms energy: -139.819155 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -529.470455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468777 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.036 local terms energy: -148.533331 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.292 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -435.779704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.779704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.512875 (E_RNA) where: Base-Base interactions energy: -321.368 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.559 local terms energy: -119.585689 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 5.733 (S_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: 28 Temperature: 1.300000 Total energy: -455.682101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.682101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.468345 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -127.423 Base-Backbone interact. energy: 0.382 local terms energy: -129.056489 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 9.786 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -455.572437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.572437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059824 (E_RNA) where: Base-Base interactions energy: -337.287 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.635 local terms energy: -131.137807 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.532856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642608 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.042 local terms energy: -155.593080 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -587.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367823 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.003 local terms energy: -158.294654 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.417 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -544.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803859 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -158.102 Base-Backbone interact. energy: 0.906 local terms energy: -149.357188 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -543.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245846 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -148.817 Base-Backbone interact. energy: 0.876 local terms energy: -147.390796 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 2.415 (S_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: 29 Temperature: 1.100000 Total energy: -493.878556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.330454 (E_RNA) where: Base-Base interactions energy: -368.674 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.305 local terms energy: -133.351020 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -554.952034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350006 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -157.969 Base-Backbone interact. energy: 0.648 local terms energy: -143.644087 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -46.179 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -488.693504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910956 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.434 local terms energy: -134.242494 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -460.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254260 (E_RNA) where: Base-Base interactions energy: -330.870 where: short stacking energy: -126.577 Base-Backbone interact. energy: -0.789 local terms energy: -135.595095 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 6.532 (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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -449.816078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132583 (E_RNA) where: Base-Base interactions energy: -316.875 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.040 local terms energy: -136.217587 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -434.420022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630402 (E_RNA) where: Base-Base interactions energy: -333.606 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.420 local terms energy: -106.604890 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384944 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.004 local terms energy: -163.074785 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -583.780960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963035 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.402 local terms energy: -150.218181 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -562.313052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249331 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.477 local terms energy: -150.283226 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.035 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -529.873304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165658 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.021 local terms energy: -135.578473 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -578.991495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465359 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.124 local terms energy: -150.118629 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -488.781958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.781958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186358 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.682 local terms energy: -129.416996 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -489.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737604 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.421 local terms energy: -128.389624 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 5.503 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -462.048215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.048215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576171 (E_RNA) where: Base-Base interactions energy: -336.114 where: short stacking energy: -126.758 Base-Backbone interact. energy: 0.243 local terms energy: -132.705226 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 6.528 (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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -460.101946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.101946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.471265 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -131.437 Base-Backbone interact. energy: 2.273 local terms energy: -118.765294 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -449.374479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.680043 (E_RNA) where: Base-Base interactions energy: -331.346 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.444 local terms energy: -124.889939 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -606.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928378 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.239 local terms energy: -156.793746 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -46.329 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -585.085274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308207 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.028 local terms energy: -151.969765 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -557.796945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.796945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173069 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.588 local terms energy: -142.424950 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -598.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998306 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.233791 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -518.109657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905429 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.018 local terms energy: -143.122275 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -479.636110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344387 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.378 local terms energy: -133.341135 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 9.708 (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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.813065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.799612 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.089 local terms energy: -130.842011 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -466.420165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.420165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.637890 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -140.494 Base-Backbone interact. energy: 2.296 local terms energy: -97.283172 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -465.316668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.589931 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -143.360 Base-Backbone interact. energy: 1.148 local terms energy: -115.294976 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. 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: -449.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.000505 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.479 local terms energy: -125.595411 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 8.110 (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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -601.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285154 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.001 local terms energy: -162.494044 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -602.966639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090563 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.002 local terms energy: -164.858718 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.982 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: 32 Temperature: 1.000000 Total energy: -596.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866764 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.331 local terms energy: -162.309624 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -47.244 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -546.713033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217049 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.487 local terms energy: -143.984762 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -520.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024008 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -139.980 Base-Backbone interact. energy: 0.840 local terms energy: -136.113493 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -490.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998645 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -143.216 Base-Backbone interact. energy: 0.734 local terms energy: -136.045605 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -469.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.966098 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -123.764 Base-Backbone interact. energy: 0.585 local terms energy: -139.033224 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.190 (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: 32 Temperature: 1.250000 Total energy: -460.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.270055 (E_RNA) where: Base-Base interactions energy: -332.032 where: short stacking energy: -120.988 Base-Backbone interact. energy: 0.004 local terms energy: -132.242339 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -454.566782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298579 (E_RNA) where: Base-Base interactions energy: -345.159 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.779 local terms energy: -116.360529 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 7.732 (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: 32 Temperature: 1.350000 Total energy: -448.047465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.938856 (E_RNA) where: Base-Base interactions energy: -349.005 where: short stacking energy: -134.232 Base-Backbone interact. energy: 1.921 local terms energy: -109.854921 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -597.595988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995930 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -165.514445 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -599.635069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714376 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.000 local terms energy: -160.686176 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -596.624413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884023 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.004 local terms energy: -162.686802 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.076 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.182898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809164 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.440 local terms energy: -149.142938 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.911272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463345 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -145.110 Base-Backbone interact. energy: 0.097 local terms energy: -140.519526 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.129701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.731229 (E_RNA) where: Base-Base interactions energy: -348.915 where: short stacking energy: -134.624 Base-Backbone interact. energy: 0.162 local terms energy: -140.978065 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -474.067510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.067510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006964 (E_RNA) where: Base-Base interactions energy: -352.630 where: short stacking energy: -134.039 Base-Backbone interact. energy: -0.384 local terms energy: -123.992624 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 2.939 (S_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: 33 Temperature: 1.250000 Total energy: -468.724798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.916340 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.018 local terms energy: -128.377972 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -457.434559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.434559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910348 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.185 local terms energy: -116.647293 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -462.779860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.779860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.837624 (E_RNA) where: Base-Base interactions energy: -336.266 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.622 local terms energy: -131.949422 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -602.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191348 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.442496 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -593.637227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059116 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.160502 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -601.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733616 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.003 local terms energy: -166.365786 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.738 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: 34 Temperature: 1.050000 Total energy: -536.512005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231492 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.492 local terms energy: -135.866087 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -517.054353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609168 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.793 local terms energy: -139.588207 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -494.639888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.876480 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.076 local terms energy: -138.716437 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 8.237 (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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -479.811078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.935096 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -116.699 Base-Backbone interact. energy: 0.561 local terms energy: -150.251848 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -463.415181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.861611 (E_RNA) where: Base-Base interactions energy: -354.334 where: short stacking energy: -126.611 Base-Backbone interact. energy: 0.219 local terms energy: -111.746486 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 2.446 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -476.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695888 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.518 local terms energy: -126.939622 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -448.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.657502 (E_RNA) where: Base-Base interactions energy: -343.102 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.053 local terms energy: -113.502778 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -610.031576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397940 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.540555 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -598.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773939 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.001 local terms energy: -156.293784 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.108 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: 35 Temperature: 1.000000 Total energy: -585.564684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835856 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -149.985856 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -550.712802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861638 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.535 local terms energy: -143.617687 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -529.423788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499882 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.004 local terms energy: -145.600186 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -494.529746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.529746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329425 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.609 local terms energy: -144.730873 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 6.800 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -487.545601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852818 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -129.284 Base-Backbone interact. energy: -0.136 local terms energy: -132.246988 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -496.311552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874449 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -141.021 Base-Backbone interact. energy: 0.022 local terms energy: -129.505870 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 6.563 (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: 35 Temperature: 1.300000 Total energy: -463.344469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626983 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.206 local terms energy: -115.667652 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 4.283 (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: 35 Temperature: 1.350000 Total energy: -441.291021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.291021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.350757 (E_RNA) where: Base-Base interactions energy: -330.435 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.168 local terms energy: -122.748029 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -614.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.987196 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.001 local terms energy: -174.719626 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -599.216377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530987 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.000 local terms energy: -164.229093 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.381577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035762 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.296160 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -46.166 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -549.438535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979733 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.509 local terms energy: -146.042422 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -524.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558508 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.292 local terms energy: -140.350540 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -488.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156972 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -136.198 Base-Backbone interact. energy: 1.870 local terms energy: -140.647963 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -485.148203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706783 (E_RNA) where: Base-Base interactions energy: -368.780 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.430 local terms energy: -121.496844 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 5.559 (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: 36 Temperature: 1.250000 Total energy: -492.570537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.570537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528338 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.026 local terms energy: -130.495581 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -489.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.003713 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.179 local terms energy: -129.457254 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 3.944 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -431.264807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.264807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.623178 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.655 local terms energy: -103.522239 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -608.101617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.101617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.449753 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.337334 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -608.759710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.759710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795108 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.235732 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -574.495063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053813 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.009 local terms energy: -149.477754 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.631 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -543.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163682 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.642 local terms energy: -150.159727 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -529.167239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578539 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -152.635 Base-Backbone interact. energy: 0.526 local terms energy: -127.060249 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -511.579860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.579860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053774 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -141.623 Base-Backbone interact. energy: 1.004 local terms energy: -138.171324 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -512.995518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.795877 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -144.467 Base-Backbone interact. energy: 2.986 local terms energy: -123.683849 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -492.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.739932 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -136.252 Base-Backbone interact. energy: 1.823 local terms energy: -137.766969 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -476.807771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138012 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.620 local terms energy: -126.070620 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 5.330 (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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -431.241218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.241218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.318251 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -121.992 Base-Backbone interact. energy: 4.225 local terms energy: -113.137385 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947512 (E_RNA) where: Base-Base interactions energy: -446.348 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.002 local terms energy: -167.596650 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.179 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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -607.208391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491311 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.003 local terms energy: -163.410739 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -578.282126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798149 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.003 local terms energy: -157.692001 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -44.978 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -552.023462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118301 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.833 local terms energy: -150.217164 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -543.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203489 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -149.640 Base-Backbone interact. energy: 0.427 local terms energy: -141.021906 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -490.677597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.607926 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -125.325 Base-Backbone interact. energy: -1.549 local terms energy: -128.180080 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -534.440120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218854 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.010 local terms energy: -144.520340 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -43.940 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.102234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.702133 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -137.448 Base-Backbone interact. energy: 1.089 local terms energy: -132.724385 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -483.783174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.783174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.129884 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.835 local terms energy: -113.659999 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -36.449 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -454.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841110 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.244 local terms energy: -126.627717 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -612.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519452 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.002 local terms energy: -169.082294 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -586.103003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266517 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.806340 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -595.918349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327774 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.001 local terms energy: -162.527796 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -543.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190511 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -155.794 Base-Backbone interact. energy: 2.172 local terms energy: -147.412623 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -547.505331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.533195 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -151.369 Base-Backbone interact. energy: 1.073 local terms energy: -152.913351 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -552.413954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117389 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.074 local terms energy: -131.611277 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -486.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.631008 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.458 local terms energy: -128.873029 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -497.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981019 (E_RNA) where: Base-Base interactions energy: -361.640 where: short stacking energy: -135.326 Base-Backbone interact. energy: 0.623 local terms energy: -137.963381 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.630 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -483.861036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540661 (E_RNA) where: Base-Base interactions energy: -352.233 where: short stacking energy: -133.606 Base-Backbone interact. energy: 1.711 local terms energy: -138.018155 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 4.680 (S_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: -433.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.962826 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.382 local terms energy: -108.700908 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 5.722 (S_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: -612.541602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.541602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728160 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.002 local terms energy: -166.265880 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -597.947850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027711 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.547425 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -589.303255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443564 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.156 local terms energy: -153.368274 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.542 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -530.212524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.721756 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.050 local terms energy: -140.425481 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.699 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: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -587.294417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382827 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.000 local terms energy: -147.309456 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.254 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -545.374235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199467 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.610 local terms energy: -143.413380 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -510.113783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901691 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.002 local terms energy: -140.248377 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -467.963352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.174712 (E_RNA) where: Base-Base interactions energy: -347.536 where: short stacking energy: -133.623 Base-Backbone interact. energy: -0.869 local terms energy: -126.770253 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 7.211 (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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -489.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425989 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.148 local terms energy: -132.100331 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -431.690915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.945757 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.521 local terms energy: -110.203861 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.124730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266147 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.041 local terms energy: -162.544928 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.198 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: 41 Temperature: 0.950000 Total energy: -606.118091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.118091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227813 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.001 local terms energy: -156.748821 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.097 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: 41 Temperature: 1.000000 Total energy: -596.094934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309257 (E_RNA) where: Base-Base interactions energy: -439.990 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.290 local terms energy: -156.028824 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.060 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: 41 Temperature: 1.050000 Total energy: -592.249642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346971 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -160.580690 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.723603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.723603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043102 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.121 local terms energy: -131.063446 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -41.312 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -544.799362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164752 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.447 local terms energy: -139.248517 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.554 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -491.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926234 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.062 local terms energy: -135.871117 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -499.756404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.756404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253204 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -138.432 Base-Backbone interact. energy: 1.887 local terms energy: -128.080306 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.788554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.788554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.208808 (E_RNA) where: Base-Base interactions energy: -347.761 where: short stacking energy: -123.223 Base-Backbone interact. energy: -1.038 local terms energy: -113.409902 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -428.323393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.323393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236902 (E_RNA) where: Base-Base interactions energy: -315.526 where: short stacking energy: -121.459 Base-Backbone interact. energy: -1.091 local terms energy: -121.620513 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -617.408022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.408022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597625 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.000 local terms energy: -170.771514 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.900 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: 42 Temperature: 0.950000 Total energy: -600.808134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224137 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.282 local terms energy: -154.327123 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.425 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -598.584293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.610051 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.002 local terms energy: -160.351592 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -588.561152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954477 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.002 local terms energy: -161.173251 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -554.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885552 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.599 local terms energy: -133.434736 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -513.638137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.749766 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.157 local terms energy: -143.807918 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 2.112 (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: 42 Temperature: 1.200000 Total energy: -504.491394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.491394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598821 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.088 local terms energy: -142.472264 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -488.449971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.449971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.035761 (E_RNA) where: Base-Base interactions energy: -361.557 where: short stacking energy: -129.434 Base-Backbone interact. energy: 3.332 local terms energy: -131.811458 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -435.782486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.782486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.064001 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.480 local terms energy: -127.457144 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. 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: -458.209181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.209181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387700 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.475 local terms energy: -114.867601 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.179 (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: 43 Temperature: 0.900000 Total energy: -614.201091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.364136 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.000 local terms energy: -166.689052 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -603.515486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661971 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.000 local terms energy: -163.020604 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -586.948718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452746 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.575264 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.827611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029649 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.000 local terms energy: -160.617867 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -561.507535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081697 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.613 local terms energy: -145.812223 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -544.543056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938135 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -152.489 Base-Backbone interact. energy: -1.043 local terms energy: -138.099422 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -512.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828866 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -145.695 Base-Backbone interact. energy: 1.598 local terms energy: -130.053808 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -499.767235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989078 (E_RNA) where: Base-Base interactions energy: -365.159 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.060 local terms energy: -136.770813 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -404.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.925471 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.605 local terms energy: -120.252760 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 13.095 (S_DIST_RNA) chem. 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: -478.087093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.087093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.365125 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.219 local terms energy: -130.152544 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 8.278 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -615.706920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.706920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758491 (E_RNA) where: Base-Base interactions energy: -452.662 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.575 local terms energy: -162.522167 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -602.425111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835353 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.042 local terms energy: -167.814669 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -600.841928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986564 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.005 local terms energy: -166.899011 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -589.118491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662820 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.001 local terms energy: -155.714436 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -566.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219311 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -159.406 Base-Backbone interact. energy: 0.077 local terms energy: -147.331657 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.218 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -534.009610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562512 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -148.486 Base-Backbone interact. energy: 0.419 local terms energy: -134.839799 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -520.961648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.415744 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -145.149 Base-Backbone interact. energy: 2.179 local terms energy: -133.922271 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -487.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.681178 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.249 local terms energy: -130.962423 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.341 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -500.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049412 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.351 local terms energy: -137.436884 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 7.412 (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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -390.835417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310765 (E_RNA) where: Base-Base interactions energy: -286.715 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.768 local terms energy: -115.827907 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 12.475 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -615.238065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.238065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.575407 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.042 local terms energy: -171.709087 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -606.805852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103294 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.000 local terms energy: -160.252370 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.148 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -592.071254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373999 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.005 local terms energy: -150.987009 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -601.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739547 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.002 local terms energy: -167.088068 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -561.854759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090133 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -156.819 Base-Backbone interact. energy: 0.082 local terms energy: -147.573875 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -534.429120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.429120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.698185 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -144.219 Base-Backbone interact. energy: 2.110 local terms energy: -139.490283 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -520.102686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115008 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -141.777 Base-Backbone interact. energy: 5.148 local terms energy: -138.032484 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -501.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397813 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.036 local terms energy: -130.073989 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -486.388702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573713 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.028 local terms energy: -134.736848 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -372.829352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.829352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.220496 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.583 local terms energy: -119.957110 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 13.391 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.235344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424498 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.001 local terms energy: -162.855734 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.471 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: 46 Temperature: 0.950000 Total energy: -609.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144760 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.004 local terms energy: -162.693110 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -603.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.549339 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.000 local terms energy: -157.181079 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -587.936160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432514 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.000 local terms energy: -154.622884 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -556.806943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.246250 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -159.033 Base-Backbone interact. energy: -1.241 local terms energy: -136.473956 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -513.137328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.775195 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.716 local terms energy: -135.903357 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -504.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.015005 (E_RNA) where: Base-Base interactions energy: -366.390 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.918 local terms energy: -141.706745 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -528.312547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921198 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.274 local terms energy: -138.167784 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.841 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -471.780987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.219309 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -126.288 Base-Backbone interact. energy: 3.457 local terms energy: -130.485627 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -410.866184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.482821 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.670 local terms energy: -122.304042 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -605.796619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936725 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.001 local terms energy: -170.245457 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -598.717383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940511 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.110 local terms energy: -159.585044 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -600.942236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555223 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -175.818 Base-Backbone interact. energy: -0.575 local terms energy: -151.822760 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -586.105015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452945 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -152.384894 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -572.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743320 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.320 local terms energy: -145.430688 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -510.288626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.288626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376665 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.043 local terms energy: -139.251575 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -508.586010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.910201 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.167 local terms energy: -126.086006 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -519.584974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.914714 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -143.967 Base-Backbone interact. energy: 5.328 local terms energy: -140.169774 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -476.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607142 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.218 local terms energy: -124.709010 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.908 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -430.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.161042 (E_RNA) where: Base-Base interactions energy: -313.643 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.682 local terms energy: -125.836434 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -617.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118729 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.576 local terms energy: -166.957413 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -610.268437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325409 (E_RNA) where: Base-Base interactions energy: -450.608 where: short stacking energy: -176.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.715878 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -599.970114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.203880 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.001 local terms energy: -155.591630 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.199 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -597.558704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863525 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.158 local terms energy: -162.071912 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -563.833129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095858 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.512 local terms energy: -139.267514 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -518.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.408453 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -145.224 Base-Backbone interact. energy: 1.378 local terms energy: -140.557251 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.342 (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: 48 Temperature: 1.200000 Total energy: -534.618552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050097 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -152.161 Base-Backbone interact. energy: 4.322 local terms energy: -143.168155 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -42.828 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -517.988794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522279 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.637 local terms energy: -134.913367 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -487.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143619 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -135.343 Base-Backbone interact. energy: 0.716 local terms energy: -125.957674 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.725 (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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -420.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543562 (E_RNA) where: Base-Base interactions energy: -300.654 where: short stacking energy: -118.887 Base-Backbone interact. energy: -1.045 local terms energy: -127.844899 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -613.065230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.065230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261520 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.000 local terms energy: -169.939051 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -614.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.489770 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.000 local terms energy: -167.199093 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -601.778414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323782 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.003 local terms energy: -162.876197 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -594.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122116 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -169.600763 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -561.039103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593035 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.321 local terms energy: -141.166430 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -522.754233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931445 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.264 local terms energy: -137.312089 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -528.694173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.694173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891787 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.137 local terms energy: -139.775796 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -507.177133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067529 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.481 local terms energy: -126.125614 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -476.899671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900990 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.319 local terms energy: -123.326569 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.001 (S_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: -406.363248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.363248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.784668 (E_RNA) where: Base-Base interactions energy: -291.169 where: short stacking energy: -111.439 Base-Backbone interact. energy: 0.078 local terms energy: -126.693561 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 11.421 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.472202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.472202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588901 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -171.340 Base-Backbone interact. energy: 0.069 local terms energy: -169.389056 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -605.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008552 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.292 local terms energy: -161.698011 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -599.726159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.726159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045808 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.567692 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.238 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -594.798919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247178 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.102723 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -562.610965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122625 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.686 local terms energy: -149.567034 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -532.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956459 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.247 local terms energy: -136.417682 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -567.462945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870360 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.787 local terms energy: -150.674674 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -500.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503455 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.306 local terms energy: -125.248123 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -491.238655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.238655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409398 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.026 local terms energy: -125.925757 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -396.070643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.441909 (E_RNA) where: Base-Base interactions energy: -283.087 where: short stacking energy: -103.878 Base-Backbone interact. energy: -1.582 local terms energy: -119.773279 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 8.371 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -613.863272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941233 (E_RNA) where: Base-Base interactions energy: -451.619 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.156 local terms energy: -162.165945 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -600.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076043 (E_RNA) where: Base-Base interactions energy: -450.644 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.001 local terms energy: -150.431254 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -602.586258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099364 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.001 local terms energy: -173.758421 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -598.181581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.181581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361574 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.984582 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -558.108143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306198 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -149.920 Base-Backbone interact. energy: 0.343 local terms energy: -149.702578 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -569.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.771188 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.007 local terms energy: -141.592130 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -527.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542743 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -144.661 Base-Backbone interact. energy: 1.426 local terms energy: -130.893343 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -506.788985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.086272 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -141.378 Base-Backbone interact. energy: 1.582 local terms energy: -133.591534 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -497.544359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539769 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -149.873 Base-Backbone interact. energy: 0.032 local terms energy: -120.380763 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -435.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.909331 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.454 local terms energy: -120.174160 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 12.454 (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: 52 Temperature: 0.900000 Total energy: -609.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456516 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.001 local terms energy: -169.109303 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -606.136447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278622 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.994223 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.741 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -597.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503583 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.238 local terms energy: -160.225797 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -587.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139498 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.046 local terms energy: -148.927223 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -571.557212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144391 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -147.804157 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -47.464 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -554.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585105 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.302 local terms energy: -153.863409 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -519.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.673122 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -147.157 Base-Backbone interact. energy: 2.718 local terms energy: -133.543781 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -527.650433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.650433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.018186 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -143.634 Base-Backbone interact. energy: 0.332 local terms energy: -128.976189 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -514.088240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.679193 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.151 local terms energy: -126.428922 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 2.591 (S_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: -418.709692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.709692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.618737 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.699 local terms energy: -112.804893 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -607.501634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660339 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.241 local terms energy: -160.085145 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.631 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -604.261100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706912 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.003 local terms energy: -170.521186 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -601.446050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573952 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.686832 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -594.130608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299371 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -174.057 Base-Backbone interact. energy: -0.005 local terms energy: -145.888872 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -596.463203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665727 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.011 local terms energy: -160.427855 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -560.805566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378853 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -157.731 Base-Backbone interact. energy: 0.348 local terms energy: -153.459068 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -514.953798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150066 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.714 local terms energy: -136.544532 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -493.092110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.092110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.459125 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.325 local terms energy: -134.430971 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -494.502885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.502885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.867988 (E_RNA) where: Base-Base interactions energy: -373.941 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.346 local terms energy: -122.581003 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -438.395889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.395889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.981744 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.883 local terms energy: -128.173015 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 5.586 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.137471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.380962 (E_RNA) where: Base-Base interactions energy: -446.695 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.684601 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -609.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.305793 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.000 local terms energy: -169.671725 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -597.204349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866149 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.002 local terms energy: -162.356674 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -52.207 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -596.419685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623592 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.080 local terms energy: -164.116461 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -562.759394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976465 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.339 local terms energy: -153.942152 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -576.604976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369638 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.239 local terms energy: -153.375625 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.374 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -525.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997483 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.704 local terms energy: -133.832488 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -505.702318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726404 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.084 local terms energy: -132.587378 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -489.562062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.998838 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.054 local terms energy: -117.091559 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.437 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -459.935471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.935471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053173 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.771 local terms energy: -106.075431 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -614.044278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.145074 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.002 local terms energy: -172.240619 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.930250 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.000 local terms energy: -170.172137 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.462 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -613.084135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.084135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302249 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.001 local terms energy: -169.910624 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -562.788720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968311 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.594 local terms energy: -148.240145 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -578.601620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100112 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.020 local terms energy: -152.911855 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -579.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004577 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.002 local terms energy: -151.245135 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.059650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.059650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140790 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -149.443 Base-Backbone interact. energy: 2.376 local terms energy: -124.985505 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -507.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317738 (E_RNA) where: Base-Base interactions energy: -383.600 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.298 local terms energy: -127.419962 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -512.532376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172132 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.256 local terms energy: -141.108449 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -43.399 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -481.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.168358 (E_RNA) where: Base-Base interactions energy: -361.857 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.575 local terms energy: -124.736806 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.656742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.656742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.005495 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.002 local terms energy: -164.039582 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -613.571130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.571130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657708 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.005 local terms energy: -168.495628 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -608.255635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.467478 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.001 local terms energy: -161.392135 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -575.305646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333734 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.278 local terms energy: -152.454438 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -45.848 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -592.503023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841741 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.003 local terms energy: -161.053719 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.303 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -566.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857591 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.079 local terms energy: -141.142707 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -532.092305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.226059 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.851 local terms energy: -147.686868 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -506.330008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.943291 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -142.941 Base-Backbone interact. energy: 2.579 local terms energy: -128.995087 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -483.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275875 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.325 local terms energy: -144.745410 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -492.412753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234220 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.281 local terms energy: -126.419463 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -612.596244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.596244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.697178 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.001 local terms energy: -168.833466 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -606.684008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870512 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.282 local terms energy: -165.742605 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.956 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -599.442570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937285 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.152242 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -52.079 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -602.459829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597295 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.002 local terms energy: -161.863638 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -561.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617598 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -157.080 Base-Backbone interact. energy: -1.232 local terms energy: -144.130133 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -44.349 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -568.696206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795013 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.098 local terms energy: -146.632127 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -50.846 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -550.267731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.267731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541784 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.788 local terms energy: -139.453792 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -502.941893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.941893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212298 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.694 local terms energy: -131.083038 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -44.266 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -494.157358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.686666 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.653 local terms energy: -130.421449 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -34.822 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -492.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818136 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.104 local terms energy: -121.374802 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.093739 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.000 local terms energy: -166.798251 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -52.070 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -602.414953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741488 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.003 local terms energy: -160.908965 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.491737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567122 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.000 local terms energy: -161.417573 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -593.650415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980550 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.000 local terms energy: -157.845724 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.960 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -572.082446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329608 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.230 local terms energy: -146.037267 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -564.957831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345635 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.554 local terms energy: -141.921709 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.011 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -516.410393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145181 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.484 local terms energy: -136.790566 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -518.405449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785463 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -142.515 Base-Backbone interact. energy: -1.706 local terms energy: -128.253220 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -491.181115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.181115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832533 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -134.608 Base-Backbone interact. energy: 0.255 local terms energy: -132.366525 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -495.256833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114277 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.100 local terms energy: -119.442098 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.522293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595536 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.002 local terms energy: -168.173548 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.120 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -606.242503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357416 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.003 local terms energy: -163.303481 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -597.997129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164562 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.150 local terms energy: -160.110715 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -598.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260389 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.003 local terms energy: -162.294298 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.525 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: 59 Temperature: 1.100000 Total energy: -568.295330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504347 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.018 local terms energy: -150.647513 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -572.593455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124590 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.790 local terms energy: -143.510745 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -520.113933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.462665 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.886 local terms energy: -137.957477 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 6.349 (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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -513.419655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.315602 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -145.975 Base-Backbone interact. energy: 3.181 local terms energy: -133.319381 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -38.699 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -483.553961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402868 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -128.017 Base-Backbone interact. energy: 0.050 local terms energy: -131.196336 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -486.967480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305576 (E_RNA) where: Base-Base interactions energy: -373.384 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.300 local terms energy: -113.622226 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -607.447526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499143 (E_RNA) where: Base-Base interactions energy: -447.503 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.005 local terms energy: -159.990913 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -605.132731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490578 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.001 local terms energy: -159.465544 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -599.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165904 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.003 local terms energy: -158.382907 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -590.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517919 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.000 local terms energy: -160.927461 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -558.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.169169 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.019 local terms energy: -149.191112 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -549.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975108 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.673 local terms energy: -138.504492 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -525.919458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.295235 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.065 local terms energy: -146.341265 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.477 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -526.200344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.200344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.341140 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.505 local terms energy: -127.216688 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -484.940054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.940054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870605 (E_RNA) where: Base-Base interactions energy: -360.741 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.112 local terms energy: -125.017727 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.549 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -471.616670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.826017 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -128.574 Base-Backbone interact. energy: 0.836 local terms energy: -124.204980 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.401 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -606.926964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261649 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -168.675573 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.904 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -600.451144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660458 (E_RNA) where: Base-Base interactions energy: -438.476 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.707982 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -601.643032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056295 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.000 local terms energy: -169.803812 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -50.744 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -577.294653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490456 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.597 local terms energy: -140.534477 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.246 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -581.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428970 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.031 local terms energy: -147.458226 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.220 (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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -532.623249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741687 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.370 local terms energy: -146.871361 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -551.880800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987980 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.701 local terms energy: -134.733602 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -506.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907215 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.167 local terms energy: -127.906975 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -532.011722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389426 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -146.758 Base-Backbone interact. energy: 0.411 local terms energy: -132.154030 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -477.622531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173448 (E_RNA) where: Base-Base interactions energy: -348.436 where: short stacking energy: -127.699 Base-Backbone interact. energy: -1.818 local terms energy: -130.919363 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 3.551 (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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -610.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619647 (E_RNA) where: Base-Base interactions energy: -450.019 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.003 local terms energy: -160.597282 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -610.419547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674646 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.165 local terms energy: -172.113109 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.134016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432509 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.011 local terms energy: -166.559659 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -585.776615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157749 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.919570 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -584.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974523 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.045 local terms energy: -141.882693 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -537.653981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225351 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -147.469 Base-Backbone interact. energy: 0.724 local terms energy: -139.810109 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -542.446148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260419 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -146.848 Base-Backbone interact. energy: -2.280 local terms energy: -138.347022 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.694162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355793 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.220 local terms energy: -132.095660 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -503.007917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.860814 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -139.504 Base-Backbone interact. energy: 0.705 local terms energy: -131.597192 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -511.799775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220391 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.889 local terms energy: -128.928646 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -44.166 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -613.625286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.625286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.720243 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.042 local terms energy: -167.938513 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.539 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -609.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.890780 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.005 local terms energy: -162.252410 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.917 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -590.793046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965813 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.004 local terms energy: -157.112527 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.826 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -591.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914839 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.002 local terms energy: -162.491176 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.458 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -576.910075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139482 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.002 local terms energy: -151.303843 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -554.940385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438800 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.848 local terms energy: -144.795018 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -530.070078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673355 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -144.183 Base-Backbone interact. energy: 4.596 local terms energy: -149.618187 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -523.372725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.622275 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.930 local terms energy: -120.914271 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.526210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272033 (E_RNA) where: Base-Base interactions energy: -364.520 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.019 local terms energy: -119.732936 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -517.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343390 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -140.210 Base-Backbone interact. energy: 0.613 local terms energy: -137.047140 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -44.649 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.986367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217528 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.008 local terms energy: -169.628487 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.678708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181793 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.002 local terms energy: -161.928314 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.311 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -589.816203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963286 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.002 local terms energy: -151.844107 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.117 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: 64 Temperature: 1.050000 Total energy: -591.700991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781007 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.002 local terms energy: -158.958582 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -46.947 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: 64 Temperature: 1.100000 Total energy: -582.430882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936521 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.004 local terms energy: -148.001019 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.442 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -544.982504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149191 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.442 local terms energy: -142.061766 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -519.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092116 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -143.741 Base-Backbone interact. energy: 0.827 local terms energy: -141.268174 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -516.580323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071030 (E_RNA) where: Base-Base interactions energy: -387.194 where: short stacking energy: -136.295 Base-Backbone interact. energy: 0.972 local terms energy: -130.848344 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.343 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: 64 Temperature: 1.300000 Total energy: -541.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775473 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.440 local terms energy: -143.960564 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -47.445 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -474.205119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045995 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -121.507 Base-Backbone interact. energy: -1.183 local terms energy: -117.472092 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.160 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -611.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.583523 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.002 local terms energy: -169.722005 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -601.918568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101562 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.000 local terms energy: -159.564269 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -595.300635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991386 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.002 local terms energy: -166.516814 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.757 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -589.430773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556882 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.281 local terms energy: -155.625917 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.337 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -590.673370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965769 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -156.297510 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747302 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -149.700 Base-Backbone interact. energy: -1.066 local terms energy: -143.130057 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.239 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -521.862069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347852 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.970 local terms energy: -120.720285 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -39.445 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -547.978799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422632 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -155.034 Base-Backbone interact. energy: 0.493 local terms energy: -138.486118 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -45.054 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -488.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538896 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -129.857 Base-Backbone interact. energy: -1.202 local terms energy: -112.667582 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -464.360094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.360094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971010 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.523 local terms energy: -123.457604 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -616.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.335968 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.011067 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774584 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.560 local terms energy: -165.845785 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -601.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417032 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.000 local terms energy: -161.324826 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -49.313 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -596.298192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402982 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.297 local terms energy: -160.757123 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -581.371565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036239 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.280 local terms energy: -151.590356 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -562.299180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711578 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.772 local terms energy: -140.219125 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -543.347432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889761 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.597 local terms energy: -141.212881 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -519.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615569 (E_RNA) where: Base-Base interactions energy: -378.263 where: short stacking energy: -134.265 Base-Backbone interact. energy: 2.038 local terms energy: -143.390429 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -480.708794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.708794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588613 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.096 local terms energy: -117.253408 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.880 (S_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: 66 Temperature: 1.350000 Total energy: -493.640690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942171 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.657 local terms energy: -134.452317 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -613.104921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.104921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.604265 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.188287 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -593.403858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679190 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.001 local terms energy: -150.897398 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -597.066801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406695 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.000 local terms energy: -159.369555 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -579.225339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506826 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.005 local terms energy: -147.747386 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -591.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558989 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.582368 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -551.863673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043725 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.805 local terms energy: -139.260020 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -43.567 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -550.029454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175408 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -152.439 Base-Backbone interact. energy: -1.397 local terms energy: -139.962889 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -43.854 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: 67 Temperature: 1.250000 Total energy: -497.940538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411695 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.092 local terms energy: -134.367792 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -511.891768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177998 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -142.116 Base-Backbone interact. energy: 1.283 local terms energy: -130.296812 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -495.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359531 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -130.019 Base-Backbone interact. energy: -1.623 local terms energy: -142.229565 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.735204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221707 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.156 local terms energy: -164.081233 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -608.819929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052611 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.485733 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.061 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -583.487177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009286 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.218 local terms energy: -154.065282 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.445 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -585.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796799 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.052 local terms energy: -152.860213 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -584.423472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493609 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.031 local terms energy: -150.382740 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -556.938992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971642 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.827 local terms energy: -145.309255 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -557.939378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274627 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.835 local terms energy: -148.623686 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -44.354 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -508.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154241 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.330 local terms energy: -136.990918 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 5.205 (S_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: 68 Temperature: 1.300000 Total energy: -501.651070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801713 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -137.409 Base-Backbone interact. energy: 1.154 local terms energy: -133.324939 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -511.021031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.021031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.639558 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -149.758 Base-Backbone interact. energy: 6.344 local terms energy: -120.024137 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -605.044857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189016 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.005 local terms energy: -156.413437 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -606.667887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836592 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.002 local terms energy: -167.055112 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -596.279642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573840 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.002 local terms energy: -166.416177 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.055 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: 69 Temperature: 1.050000 Total energy: -592.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897443 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.000 local terms energy: -153.708041 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -588.931695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042104 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -151.928320 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -571.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005653 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.732 local terms energy: -144.393292 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276967 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.728 local terms energy: -139.578316 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -517.529135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539612 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.752 local terms energy: -137.279114 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -505.097000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502915 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.687 local terms energy: -125.136139 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -500.046135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433808 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.944 local terms energy: -128.988267 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.775155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.775155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791467 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.003 local terms energy: -166.806264 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -627.385334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.385334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.440192 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.001 local terms energy: -174.029304 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -53.528 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -593.583879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671257 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.060 local terms energy: -156.641125 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -51.149 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -589.495273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742633 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.123 local terms energy: -150.082261 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.172 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -569.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846898 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.001 local terms energy: -143.391975 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.651 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -550.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104941 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.053 local terms energy: -139.806010 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -538.149619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417162 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.763 local terms energy: -136.931267 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -525.903879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626791 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -145.192 Base-Backbone interact. energy: 1.646 local terms energy: -137.898577 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -491.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.728526 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.951 local terms energy: -124.821134 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -492.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474557 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.423 local terms energy: -129.917956 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 3.203 (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: 71 Temperature: 0.900000 Total energy: -614.851524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.015294 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.009 local terms energy: -162.998485 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.221443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346590 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.732297 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.280 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -588.162817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542660 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.002 local terms energy: -159.269767 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.043 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -589.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847588 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.003 local terms energy: -154.030308 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -577.060226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305856 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.586 local terms energy: -152.452117 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.850 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -558.793418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031148 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -155.883 Base-Backbone interact. energy: 0.836 local terms energy: -141.463017 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.211 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -562.627651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913735 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.279 local terms energy: -151.312150 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -511.801360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740253 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -141.976 Base-Backbone interact. energy: -1.455 local terms energy: -137.214615 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -500.204046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830433 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -136.982 Base-Backbone interact. energy: 3.493 local terms energy: -124.255251 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -483.820237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.243697 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.213 local terms energy: -117.647446 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.896657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.070004 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.000 local terms energy: -167.116402 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.680 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: 72 Temperature: 0.950000 Total energy: -610.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123078 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.005 local terms energy: -171.316730 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.364 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -592.761708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325231 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.007 local terms energy: -157.548192 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024493 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -165.118 Base-Backbone interact. energy: 0.037 local terms energy: -162.981985 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.863 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -576.034149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255784 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.002 local terms energy: -149.448257 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -543.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898680 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.327 local terms energy: -140.826650 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -44.270 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -520.157682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484360 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.599 local terms energy: -123.842829 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.399 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -549.192514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925805 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -146.909 Base-Backbone interact. energy: -1.193 local terms energy: -148.479313 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -513.225776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.872564 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.393 local terms energy: -122.533527 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -492.594977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577745 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -139.435 Base-Backbone interact. energy: 4.464 local terms energy: -134.645985 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -607.654005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058529 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -172.770 Base-Backbone interact. energy: -0.292 local terms energy: -170.251528 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -50.481 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.638441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022480 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.290 local terms energy: -164.573199 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -596.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451927 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.001 local terms energy: -168.529407 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -583.564482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760785 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.000 local terms energy: -155.509442 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.034 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -584.324193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465920 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.987438 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.561357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362765 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -146.830 Base-Backbone interact. energy: 2.413 local terms energy: -142.242474 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -536.292834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.564346 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.090 local terms energy: -126.431741 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -547.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488696 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.637 local terms energy: -148.699458 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -42.757 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -541.358903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830715 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.369 local terms energy: -137.432656 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -490.660456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.202812 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -140.705 Base-Backbone interact. energy: 3.162 local terms energy: -116.753320 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.138 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.340701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.340701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507445 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -178.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.846466 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.287802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410052 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.294 local terms energy: -164.861045 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -46.141 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -602.630650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733969 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.042 local terms energy: -162.430557 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -583.570176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860548 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -141.225719 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.852 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -571.106217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237106 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.577 local terms energy: -148.950756 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.133197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.404556 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -145.738 Base-Backbone interact. energy: -1.587 local terms energy: -139.024989 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -554.878539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.878539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531571 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.759 local terms energy: -149.364391 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -526.577322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273722 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -151.692 Base-Backbone interact. energy: 1.235 local terms energy: -129.838687 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -543.892430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377407 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.885 local terms energy: -144.285464 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -493.344426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.550178 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.179 local terms energy: -125.250152 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -608.125007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253319 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.122 local terms energy: -164.364755 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -600.555769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750540 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.280 local terms energy: -160.923268 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.853 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -588.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817931 (E_RNA) where: Base-Base interactions energy: -442.107 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.124 local terms energy: -146.676039 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -584.202475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522800 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.001 local terms energy: -147.102855 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -578.774530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104381 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.158 local terms energy: -150.368892 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -549.783743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115408 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.202 local terms energy: -151.018610 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -511.076545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728205 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -148.489 Base-Backbone interact. energy: 3.366 local terms energy: -136.703849 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -548.612692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193107 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -150.215 Base-Backbone interact. energy: -1.116 local terms energy: -142.860521 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -523.374312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.298309 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.376 local terms energy: -126.697334 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -498.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587964 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -138.362 Base-Backbone interact. energy: -1.543 local terms energy: -117.985195 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -604.857329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988429 (E_RNA) where: Base-Base interactions energy: -446.489 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.000 local terms energy: -158.666406 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564286 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.013 local terms energy: -160.604849 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945307 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.002 local terms energy: -155.814957 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -595.183066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242010 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.141101 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -563.742864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232468 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.943 local terms energy: -141.770235 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -578.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530367 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.005 local terms energy: -155.718955 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.981 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: 76 Temperature: 1.200000 Total energy: -554.509570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747386 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.996 local terms energy: -141.964737 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -511.403767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.403767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052605 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -141.113 Base-Backbone interact. energy: 2.139 local terms energy: -136.607367 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -496.497850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688689 (E_RNA) where: Base-Base interactions energy: -370.198 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.401 local terms energy: -126.089802 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -510.453076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.453076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.723016 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.216 local terms energy: -113.286417 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -41.616 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -604.837107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920677 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.001 local terms energy: -158.110197 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.609 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -585.636023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730474 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.005 local terms energy: -151.475264 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.439 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.671198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851597 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.014 local terms energy: -155.026279 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.541432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853749 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.000 local terms energy: -159.560325 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -562.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849863 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -154.681 Base-Backbone interact. energy: 0.421 local terms energy: -156.603008 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -563.467081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557638 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.585 local terms energy: -143.365389 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -564.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013107 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.001 local terms energy: -149.696905 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.304 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -497.849798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.849798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.527845 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.914 local terms energy: -114.087631 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -495.788997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377369 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -147.228 Base-Backbone interact. energy: 1.784 local terms energy: -119.878529 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 8.588 (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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -480.065101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.729498 (E_RNA) where: Base-Base interactions energy: -364.400 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.431 local terms energy: -115.897897 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861049 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.239 local terms energy: -169.241977 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795258 (E_RNA) where: Base-Base interactions energy: -444.620 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.005 local terms energy: -158.169800 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -595.876878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096054 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.360 local terms energy: -153.882372 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -52.278 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -598.004310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106077 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.048 local terms energy: -167.850511 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -568.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853184 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.822 local terms energy: -144.383365 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -578.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982538 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.363 local terms energy: -160.042794 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -511.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863002 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -145.721 Base-Backbone interact. energy: 1.261 local terms energy: -121.792118 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -572.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648294 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.021 local terms energy: -149.253192 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -505.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.332804 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.238 local terms energy: -125.627121 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -518.881157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239716 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -138.341 Base-Backbone interact. energy: 1.602 local terms energy: -134.528047 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -40.924 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.735493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835660 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.042 local terms energy: -154.135045 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.372 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -605.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640988 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.000 local terms energy: -162.822835 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -49.237 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.412165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683067 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.007 local terms energy: -162.580462 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189193 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -152.607539 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -569.097176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251337 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.405 local terms energy: -158.347117 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -559.395313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884959 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.286 local terms energy: -151.397127 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -494.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.757348 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.288 local terms energy: -117.659749 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 3.327 (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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -528.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355511 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -143.444 Base-Backbone interact. energy: 0.751 local terms energy: -135.856224 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -42.446 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -558.853149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731431 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.009 local terms energy: -146.819068 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -505.013740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.339051 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -137.621 Base-Backbone interact. energy: 3.259 local terms energy: -129.488810 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -39.347 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -612.342001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.483785 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.122 local terms energy: -170.565763 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.046695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377101 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -159.137765 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -596.114882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603663 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.022 local terms energy: -158.965114 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910645 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.019 local terms energy: -158.174079 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.940 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -571.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020540 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.471 local terms energy: -151.969720 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -44.150 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -563.497953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614735 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -153.787 Base-Backbone interact. energy: 0.346 local terms energy: -148.760221 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -538.752732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877775 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.596 local terms energy: -131.213804 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.564 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -499.080520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.080520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441785 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.170 local terms energy: -139.342790 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -552.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939634 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.015 local terms energy: -136.232154 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -496.543606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.543606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837201 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -137.634 Base-Backbone interact. energy: 1.299 local terms energy: -122.722899 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262063 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.281 local terms energy: -163.043144 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.425781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539116 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.000 local terms energy: -160.697278 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -583.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038157 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.099046 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -571.632218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937797 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -157.754 Base-Backbone interact. energy: -1.162 local terms energy: -150.186671 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.646 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -585.570106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929170 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.036 local terms energy: -154.252087 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.733 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -570.288232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686784 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.299 local terms energy: -148.029001 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -539.406354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997529 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -151.536 Base-Backbone interact. energy: -1.124 local terms energy: -137.306586 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -565.245083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.245083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390355 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -148.607906 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.144 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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -503.473196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374304 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.067 local terms energy: -117.824559 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -502.010971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616287 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -143.652 Base-Backbone interact. energy: 1.701 local terms energy: -113.518602 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -8.307 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387593 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.002 local terms energy: -171.601678 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.582299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820349 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.157 local terms energy: -176.697005 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.167 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: 82 Temperature: 1.000000 Total energy: -571.370171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519425 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.716 local terms energy: -152.419432 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -44.275 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721674 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.002 local terms energy: -144.443665 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -593.302388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.302388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397248 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.220812 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.872 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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -549.012250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233773 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.587 local terms energy: -148.878871 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -574.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650484 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.018 local terms energy: -154.690624 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -542.399867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.829910 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.357 local terms energy: -141.298586 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -513.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762442 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -135.764 Base-Backbone interact. energy: 1.015 local terms energy: -137.059124 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -510.155470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953755 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.128 local terms energy: -132.476490 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -40.548 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -610.534680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.534680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883264 (E_RNA) where: Base-Base interactions energy: -441.308 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.008 local terms energy: -169.567299 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -585.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218710 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -162.834 Base-Backbone interact. energy: 0.386 local terms energy: -162.355623 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.522833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774761 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.001 local terms energy: -159.939242 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -593.613182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795263 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.000 local terms energy: -162.509944 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.309 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: 83 Temperature: 1.100000 Total energy: -573.780934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273844 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.004 local terms energy: -148.174959 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -557.849400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317197 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.927 local terms energy: -141.087006 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -564.107008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280034 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.070 local terms energy: -145.705260 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -531.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288763 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.681 local terms energy: -129.165427 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -42.607 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -494.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120279 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -129.478 Base-Backbone interact. energy: -1.814 local terms energy: -128.181982 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -488.510717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212579 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -131.775 Base-Backbone interact. energy: 0.490 local terms energy: -130.786488 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.032389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.374780 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.003 local terms energy: -160.081921 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -588.945110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528338 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.603 local terms energy: -153.965595 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -43.060 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -593.563120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641574 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.240 local terms energy: -155.980630 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.343 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: 84 Temperature: 1.050000 Total energy: -577.308989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812088 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -159.221 Base-Backbone interact. energy: 0.807 local terms energy: -155.001683 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -575.585916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821646 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -158.529 Base-Backbone interact. energy: 1.283 local terms energy: -151.307753 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -561.742945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152798 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.020 local terms energy: -147.962944 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -537.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.866102 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.186 local terms energy: -132.004714 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -563.426471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583730 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.008 local terms energy: -143.166920 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -497.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272195 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.182 local terms energy: -120.395805 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -39.793 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -484.511826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.511826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430139 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -129.045 Base-Backbone interact. energy: 1.860 local terms energy: -118.052893 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.602536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738976 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -166.562 Base-Backbone interact. energy: 0.355 local terms energy: -170.102364 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -583.279404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442575 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.607 local terms energy: -141.562717 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -600.401985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446174 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.002 local terms energy: -159.449070 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -573.962527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178025 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.454 local terms energy: -146.322999 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.215 (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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -585.559465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907544 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.042 local terms energy: -150.340539 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -568.202395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484382 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.045 local terms energy: -153.753497 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -549.705887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580381 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.432 local terms energy: -139.473062 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -569.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014118 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.003 local terms energy: -148.217624 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -506.920221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.920221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019323 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.643 local terms energy: -129.909119 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -502.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589934 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -139.805 Base-Backbone interact. energy: 0.988 local terms energy: -124.567225 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -38.878 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -586.608725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815677 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.101 local terms energy: -154.579574 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -608.715030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744565 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.004 local terms energy: -165.958788 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -577.497811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714258 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -152.895 Base-Backbone interact. energy: 0.464 local terms energy: -156.749749 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -594.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530993 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.451 local terms energy: -163.548850 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -582.110712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730629 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.004 local terms energy: -159.098798 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.988 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -563.355530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872527 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -146.181766 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.469 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -563.065940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328585 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.003 local terms energy: -139.187709 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -546.172196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564788 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.363 local terms energy: -132.359241 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -513.818933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.818933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710617 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -143.301 Base-Backbone interact. energy: 1.286 local terms energy: -131.726386 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.892 (S_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: 86 Temperature: 1.350000 Total energy: -506.219853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294165 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.418 local terms energy: -123.788235 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.372802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697725 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.087 local terms energy: -156.935432 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -584.509993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632298 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.381 local terms energy: -151.221584 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -588.104068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193668 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.000 local terms energy: -156.962383 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -591.322880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507726 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -162.543410 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -52.099 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: 87 Temperature: 1.100000 Total energy: -579.423795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562429 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.040 local terms energy: -154.524401 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -562.513197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035373 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.157 local terms energy: -156.481090 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -565.235904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647212 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.122 local terms energy: -155.149511 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.062 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -539.835896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371614 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.414 local terms energy: -142.328498 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.433093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.433093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924378 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.142 local terms energy: -125.376605 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -501.345485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621606 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -142.502 Base-Backbone interact. energy: 0.339 local terms energy: -127.523791 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -598.567434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927788 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.263 local terms energy: -167.367938 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -45.683 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -580.791462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955216 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.353 local terms energy: -151.844501 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -588.033647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.349856 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.000 local terms energy: -156.954755 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.224 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -592.496153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796382 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.000 local terms energy: -159.377839 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -575.352724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032157 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.299 local terms energy: -151.901041 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -567.293452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539418 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.003 local terms energy: -143.948278 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -544.397867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.664074 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -149.407 Base-Backbone interact. energy: 1.955 local terms energy: -140.660979 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -45.884 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -568.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.614627 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.001 local terms energy: -144.583733 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -515.084094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711644 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -143.624 Base-Backbone interact. energy: 1.643 local terms energy: -131.600236 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -505.806445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.806445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405332 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -137.356 Base-Backbone interact. energy: 2.196 local terms energy: -132.878041 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -595.891902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014699 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.289 local terms energy: -156.827303 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -607.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259671 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.389376 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -578.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539793 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.669 local terms energy: -152.020398 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -595.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733702 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -163.122739 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -579.989541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431889 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.041 local terms energy: -162.026270 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -558.751172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143479 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.003 local terms energy: -135.882693 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -544.906735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248181 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.630 local terms energy: -137.958285 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -43.828 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -562.751620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046705 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.630 local terms energy: -146.353665 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -516.011124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309220 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -146.887 Base-Backbone interact. energy: 0.388 local terms energy: -126.316061 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -490.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794194 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -133.952 Base-Backbone interact. energy: 0.279 local terms energy: -127.352192 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -42.265 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: 90 Temperature: 0.900000 Total energy: -609.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913157 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.260660 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.236276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576000 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.367 local terms energy: -163.781347 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -599.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791860 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.034 local terms energy: -161.635397 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.262 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -572.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119532 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -160.379 Base-Backbone interact. energy: 0.927 local terms energy: -153.488786 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -565.370675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716960 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.001 local terms energy: -149.010858 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.604 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -582.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076444 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.138 local terms energy: -157.101284 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.724 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -560.335742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.335742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548377 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.806 local terms energy: -147.888078 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -565.592022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008409 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.285 local terms energy: -148.427511 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -514.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152912 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -142.171 Base-Backbone interact. energy: -1.339 local terms energy: -129.823015 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -497.581212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551666 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.690 local terms energy: -129.256926 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.559522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.559522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045085 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.013 local terms energy: -163.882477 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -606.138125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375055 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.005 local terms energy: -163.598519 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.549 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: 91 Temperature: 1.000000 Total energy: -584.184786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320746 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.002 local terms energy: -152.348459 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -569.135040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542382 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.595 local terms energy: -149.364706 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -573.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829479 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.720977 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -584.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238383 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.629596 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -548.142010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264810 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.913 local terms energy: -142.473050 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -527.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561317 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -143.528 Base-Backbone interact. energy: -1.304 local terms energy: -133.957855 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.165 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -562.913978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192321 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.001 local terms energy: -144.021153 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -501.413153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243942 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.143 local terms energy: -132.619075 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -591.986297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068051 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.012 local terms energy: -163.813551 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -607.966775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124234 (E_RNA) where: Base-Base interactions energy: -450.948 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.004 local terms energy: -157.172498 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -582.335126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665773 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.621 local terms energy: -155.256125 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.725152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044699 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -163.305 Base-Backbone interact. energy: 0.928 local terms energy: -148.648457 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -48.975 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -581.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989343 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.488640 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.174 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -573.482146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115374 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.018 local terms energy: -153.942611 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -547.465947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065580 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.347 local terms energy: -146.280262 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -528.220348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686051 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -152.014 Base-Backbone interact. energy: 0.692 local terms energy: -130.887709 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -40.679 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -556.689411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064714 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.219 local terms energy: -145.285313 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -485.857240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477771 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -135.683 Base-Backbone interact. energy: 2.959 local terms energy: -128.095856 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -597.075317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413883 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.013 local terms energy: -164.494938 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -582.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378724 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.640 local terms energy: -158.347058 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -598.329340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605696 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.206 local terms energy: -159.857126 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -582.137975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409434 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -155.565727 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -573.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124223 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.038 local terms energy: -150.100749 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -50.149 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: 93 Temperature: 1.150000 Total energy: -580.610350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995454 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.002 local terms energy: -148.712798 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -541.673371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790956 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.037 local terms energy: -133.941119 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -565.132172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625261 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.009 local terms energy: -145.686538 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -507.577510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074368 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.220 local terms energy: -127.809823 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.978 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -503.866806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.866806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903321 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.717 local terms energy: -134.275772 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.933384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432628 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.099 local terms energy: -160.708449 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -588.584054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825797 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.489 local terms energy: -165.116372 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.242 (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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -594.228632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702365 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.817062 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.195 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -587.179087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379000 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.005 local terms energy: -150.919384 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -584.434274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110954 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.634 local terms energy: -161.726415 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.554 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -569.524180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873615 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -158.952 Base-Backbone interact. energy: 0.946 local terms energy: -157.207642 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.401 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -569.574874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914225 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.003 local terms energy: -157.110501 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -523.473577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979373 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.243 local terms energy: -126.238675 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.103 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -508.193400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.899036 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.933 local terms energy: -120.429517 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.988 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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -496.262043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.899406 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -140.662 Base-Backbone interact. energy: 7.528 local terms energy: -123.286054 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -35.777 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: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -604.931431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.931431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096687 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.003 local terms energy: -162.491971 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.727 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -586.731849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866788 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.106 local terms energy: -161.622807 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -582.715405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765504 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.000 local terms energy: -146.151172 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.760 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: 95 Temperature: 1.050000 Total energy: -596.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.812465 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.001 local terms energy: -154.735161 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -574.625688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032710 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.213 local terms energy: -146.597050 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -47.694 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -588.427570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603383 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.002 local terms energy: -155.131089 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -566.152338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594244 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.215 local terms energy: -144.112051 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -519.954272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869414 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.117 local terms energy: -133.398358 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -518.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403535 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -147.517 Base-Backbone interact. energy: 1.324 local terms energy: -143.002803 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.496 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -485.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.286707 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -143.065 Base-Backbone interact. energy: 0.915 local terms energy: -121.737336 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.581575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.581575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042519 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -172.254 Base-Backbone interact. energy: 0.579 local terms energy: -169.920461 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.886 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -591.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782497 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -163.242 Base-Backbone interact. energy: 0.235 local terms energy: -166.010245 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752387 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.006 local terms energy: -152.869148 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -51.620 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -594.896361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052539 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.413 local terms energy: -154.643098 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.017 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -576.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045627 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.070375 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -577.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383018 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.036 local terms energy: -153.307461 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.544098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.544098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852349 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.227 local terms energy: -129.386422 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -559.832677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476270 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.002 local terms energy: -137.771938 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -488.755063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.513522 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -131.964 Base-Backbone interact. energy: 1.854 local terms energy: -117.809320 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -492.468332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.956065 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -131.915 Base-Backbone interact. energy: 1.353 local terms energy: -114.778070 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.774837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.774837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.979506 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.004 local terms energy: -171.072511 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -592.900548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046989 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.002 local terms energy: -158.830565 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513430 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.683 local terms energy: -164.330216 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -44.736 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: 97 Temperature: 1.050000 Total energy: -589.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095446 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -161.742497 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.976 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -578.522327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776481 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.003 local terms energy: -151.393872 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -589.171838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302302 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.004 local terms energy: -157.174969 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -514.465477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092853 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -140.073 Base-Backbone interact. energy: 0.169 local terms energy: -146.268285 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -567.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775956 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.001 local terms energy: -143.703803 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.400 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.401785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904590 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.993 local terms energy: -116.422569 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 5.503 (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: 97 Temperature: 1.350000 Total energy: -486.703677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.046343 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.413 local terms energy: -109.167731 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 1.343 (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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -609.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.569166 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.123 local terms energy: -168.451374 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -609.240926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.609903 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.017 local terms energy: -174.137370 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -52.739 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.958607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255438 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.281 local terms energy: -158.127539 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -571.710084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.869051 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.616 local terms energy: -152.600249 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291660 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -153.652387 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -570.810129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963293 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.003 local terms energy: -146.196433 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -568.843134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033523 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.001 local terms energy: -143.694440 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -515.418057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.664353 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.366 local terms energy: -125.607030 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -517.355642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.355642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828407 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -153.799 Base-Backbone interact. energy: 0.376 local terms energy: -131.073063 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -493.957419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.957419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.453490 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.001 local terms energy: -116.947739 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -609.381023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.450819 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.003 local terms energy: -159.724618 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -610.353495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512530 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.000 local terms energy: -166.215845 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -51.615 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -593.575006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.575006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917271 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -164.397716 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -580.618943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784556 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.688 local terms energy: -151.506081 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -579.777966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.777966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357483 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.680399 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -572.366889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745950 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.280 local terms energy: -149.711923 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -564.509520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963364 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -148.213208 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -499.231736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413121 (E_RNA) where: Base-Base interactions energy: -379.690 where: short stacking energy: -143.213 Base-Backbone interact. energy: 1.535 local terms energy: -128.257532 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -501.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.366663 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -132.424 Base-Backbone interact. energy: -1.279 local terms energy: -126.094203 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -505.844173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.844173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.319255 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.209 local terms energy: -116.863686 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.926881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189594 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.000 local terms energy: -156.725694 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -51.460 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494902 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.519609 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -600.152253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258256 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.257 local terms energy: -157.972519 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -571.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026067 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.831 local terms energy: -152.118911 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -571.313681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.676748 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.915 local terms energy: -149.039027 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -572.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589922 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.006 local terms energy: -154.142708 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -569.754238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170612 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.004 local terms energy: -145.755777 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -49.489 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -501.717861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.717861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952694 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -133.923 Base-Backbone interact. energy: 1.334 local terms energy: -136.761811 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -525.899146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.214914 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -144.013 Base-Backbone interact. energy: 2.097 local terms energy: -130.880588 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -498.711582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066086 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.255 local terms energy: -124.960888 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -602.169650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711971 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.003 local terms energy: -164.858102 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.913 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833038 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.042 local terms energy: -158.451961 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -590.837823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890826 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.843547 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -588.549765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639367 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.791693 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -564.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423770 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -154.950 Base-Backbone interact. energy: -1.141 local terms energy: -148.471312 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.614769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049322 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.790 local terms energy: -147.467952 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -563.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815377 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.003 local terms energy: -136.716673 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -48.518 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -508.638219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.638219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103448 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.200 local terms energy: -121.433147 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.681 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -503.544684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732889 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -140.196 Base-Backbone interact. energy: 4.058 local terms energy: -130.228012 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -503.158524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.572325 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -141.695 Base-Backbone interact. energy: 2.928 local terms energy: -129.039704 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -605.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966946 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -163.823636 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.161 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.034265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052610 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.003 local terms energy: -156.702835 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -47.828 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -596.976350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072717 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.000 local terms energy: -159.060378 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -594.507423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822275 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.009 local terms energy: -165.618684 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.397 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.244406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733989 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -148.554793 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -560.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.984792 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.414 local terms energy: -155.352822 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -526.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381150 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -143.727 Base-Backbone interact. energy: 1.610 local terms energy: -136.123254 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -556.421476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458062 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.003 local terms energy: -139.583582 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.523 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.075856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358462 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.781 local terms energy: -122.330569 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 4.283 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.670325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669175 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -136.534 Base-Backbone interact. energy: 0.579 local terms energy: -108.461582 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.905434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.905434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150043 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.002 local terms energy: -169.872841 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -609.342176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394986 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.368767 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -591.279125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397695 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.043 local terms energy: -158.319244 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.263408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547485 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.314 local terms energy: -162.279321 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -579.681563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861965 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.028 local terms energy: -151.891743 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -48.032 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -558.036614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.036614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279653 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.267 local terms energy: -143.475254 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -511.956344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.956344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.963354 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -135.282 Base-Backbone interact. energy: 2.893 local terms energy: -138.858297 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -531.744159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.406503 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.294 local terms energy: -146.469864 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -546.062963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.062963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455431 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.003 local terms energy: -135.875208 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -44.717 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -488.582219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.582219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.014142 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.473 local terms energy: -133.125065 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 4.432 (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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -613.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170332 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.001 local terms energy: -167.858254 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -613.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.938232 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.007 local terms energy: -162.450351 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -597.150705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438868 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.008 local terms energy: -161.673317 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -594.932571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266915 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -155.573649 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.281 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -577.656201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081161 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.018 local terms energy: -153.550659 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -565.007198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173241 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.406 local terms energy: -140.813863 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -538.266083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844975 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.283 local terms energy: -141.317390 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -505.149048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.162615 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.794 local terms energy: -132.187443 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -526.033848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469031 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.008 local terms energy: -122.895951 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -485.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309895 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -135.348 Base-Backbone interact. energy: 0.435 local terms energy: -117.441638 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 6.151 (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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.708675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350904 (E_RNA) where: Base-Base interactions energy: -446.724 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.002 local terms energy: -164.624895 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.898 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -610.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036329 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -172.731786 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.395716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830348 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -166.496624 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -589.314194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559406 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.006 local terms energy: -156.304468 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -580.285729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376475 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.003 local terms energy: -140.804163 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -547.397863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.397863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818086 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.308 local terms energy: -139.127009 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -548.891807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265936 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.363 local terms energy: -148.684281 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -42.856 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -555.623034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803548 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.289 local terms energy: -146.532450 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -509.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337835 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -145.374 Base-Backbone interact. energy: 1.393 local terms energy: -126.547947 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -497.480760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.473648 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -135.608 Base-Backbone interact. energy: 1.750 local terms energy: -125.868508 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.993 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.373044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.373044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.526806 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -169.670663 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -606.982764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227793 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.001 local terms energy: -167.111070 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.652 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: 106 Temperature: 1.000000 Total energy: -606.962653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059963 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.002 local terms energy: -164.455169 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.091 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: 106 Temperature: 1.050000 Total energy: -584.678850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481136 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.165 local terms energy: -152.715615 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.047 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -565.565305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028966 (E_RNA) where: Base-Base interactions energy: -412.558 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.310 local terms energy: -153.161094 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -581.860079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252504 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -149.994449 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -565.573513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.573513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096151 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.158 local terms energy: -138.901670 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -536.544120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917948 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.256 local terms energy: -142.374379 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -501.245469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.245469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915532 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.703 local terms energy: -126.317566 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -484.336387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.336387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371168 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.285 local terms energy: -131.449501 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -616.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.301553 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.001 local terms energy: -166.907241 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -609.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342800 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.009 local terms energy: -172.875842 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -596.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379189 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.002 local terms energy: -161.274553 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.852 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: 107 Temperature: 1.050000 Total energy: -592.720508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242882 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.958863 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.946 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -556.729291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215296 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.573 local terms energy: -149.654316 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -44.746 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -573.463937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851919 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.003 local terms energy: -149.525782 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -44.627 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: 107 Temperature: 1.200000 Total energy: -572.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020092 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.004 local terms energy: -143.021149 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -536.778772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127696 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.400 local terms energy: -133.106807 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -508.285970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598830 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -143.412 Base-Backbone interact. energy: 2.297 local terms energy: -126.170353 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -497.768094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.768094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027703 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -135.149 Base-Backbone interact. energy: 0.217 local terms energy: -132.113743 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.801176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965821 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.014 local terms energy: -168.268430 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -51.013 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535638 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.156 local terms energy: -158.771342 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.556 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.048245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427813 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.041 local terms energy: -158.578876 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.248 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -600.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684559 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.001 local terms energy: -152.452781 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.519 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -579.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054269 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.005 local terms energy: -145.196703 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -564.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593702 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.438 local terms energy: -148.392347 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.639 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: 108 Temperature: 1.200000 Total energy: -572.952230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283450 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.003 local terms energy: -154.970902 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.783 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: 108 Temperature: 1.250000 Total energy: -539.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201423 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.387 local terms energy: -140.290348 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -505.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458884 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.293 local terms energy: -139.636935 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -476.070863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367218 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.901 local terms energy: -133.524348 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.338 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.152205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371781 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -170.959914 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -606.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678394 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.012 local terms energy: -159.003973 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.287186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791702 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.003 local terms energy: -167.204939 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.852 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -592.474980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847977 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.005 local terms energy: -156.358032 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -580.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390723 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.003 local terms energy: -152.446955 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -586.916861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178826 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.698869 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -553.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659397 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -159.068 Base-Backbone interact. energy: -1.093 local terms energy: -135.049221 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -43.235 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -532.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177924 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -156.877 Base-Backbone interact. energy: 0.959 local terms energy: -125.387792 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -467.935434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.935434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.344813 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.306 local terms energy: -109.497820 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -490.777186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.777186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.961265 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.327 local terms energy: -115.530910 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -604.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990072 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.043 local terms energy: -165.839136 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.700233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.897067 (E_RNA) where: Base-Base interactions energy: -444.639 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.045 local terms energy: -162.208750 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -592.773768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278969 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.239 local terms energy: -145.515483 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.133 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050372 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.794820 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -582.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120345 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.021 local terms energy: -161.540229 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -572.493701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.721100 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.007 local terms energy: -146.441756 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -547.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924962 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.294 local terms energy: -147.589114 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -44.325 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -527.062839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.647977 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.545 local terms energy: -147.102861 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -507.652282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775418 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.482 local terms energy: -128.190666 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -492.496592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930689 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -136.497 Base-Backbone interact. energy: 4.843 local terms energy: -122.366399 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -613.193772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.505087 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.002 local terms energy: -161.984687 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377883 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.079 local terms energy: -155.332148 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.363 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: 111 Temperature: 1.000000 Total energy: -606.351620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514838 (E_RNA) where: Base-Base interactions energy: -451.237 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.002 local terms energy: -155.275904 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -596.996842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292064 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -165.171 Base-Backbone interact. energy: 0.592 local terms energy: -166.722701 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.370 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -587.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851754 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.003 local terms energy: -161.495735 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -570.036855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137060 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.128 local terms energy: -152.277288 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.662 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -568.804842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327639 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.006 local terms energy: -146.325258 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -534.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385529 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.245 local terms energy: -140.742763 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -514.246652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.246652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.775612 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -142.429 Base-Backbone interact. energy: 1.260 local terms energy: -137.749188 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -42.651 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -469.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.578675 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.665 local terms energy: -114.094243 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889777 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.964360 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -594.885054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265958 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.042 local terms energy: -155.544138 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.205 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: 112 Temperature: 1.000000 Total energy: -594.260110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423617 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -167.260 Base-Backbone interact. energy: 1.123 local terms energy: -161.426194 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -589.863958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149263 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.004 local terms energy: -156.954877 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.785 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.143440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477428 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.048 local terms energy: -155.673725 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.820 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: 112 Temperature: 1.150000 Total energy: -557.450564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.936672 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.040 local terms energy: -139.271056 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.509 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -570.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894494 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -160.846 Base-Backbone interact. energy: 1.187 local terms energy: -149.916913 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -50.276 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: 112 Temperature: 1.250000 Total energy: -562.004155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121864 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -157.405 Base-Backbone interact. energy: 1.399 local terms energy: -150.854259 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -495.295027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.295027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054184 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -135.339 Base-Backbone interact. energy: 0.030 local terms energy: -126.985518 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -485.977063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260648 (E_RNA) where: Base-Base interactions energy: -364.541 where: short stacking energy: -136.038 Base-Backbone interact. energy: 2.863 local terms energy: -125.581856 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.538294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967075 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.000 local terms energy: -166.177794 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.641 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903274 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.005398 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.998306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111853 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.041 local terms energy: -161.752550 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.916683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988688 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.001 local terms energy: -150.232129 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.917 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.383065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878870 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.279 local terms energy: -155.255773 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -579.789545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128700 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.006 local terms energy: -145.253019 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -557.787256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.064519 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.005 local terms energy: -145.995688 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.381 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -544.494499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123001 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -153.521 Base-Backbone interact. energy: -1.210 local terms energy: -132.891399 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -43.959 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -486.566685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901934 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -137.245 Base-Backbone interact. energy: 0.973 local terms energy: -114.250695 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -522.221836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.889551 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -142.367 Base-Backbone interact. energy: 0.217 local terms energy: -141.293258 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -608.680297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908776 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.165 local terms energy: -164.879345 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381472 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.920433 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -583.721419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971796 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.008 local terms energy: -157.214399 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.290 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: 114 Temperature: 1.050000 Total energy: -589.720578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143606 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.046 local terms energy: -153.173622 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.021 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -574.977582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484037 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.014 local terms energy: -147.755269 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -582.262796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745090 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.000 local terms energy: -160.235209 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -541.931221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113429 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -145.860 Base-Backbone interact. energy: 1.011 local terms energy: -136.056545 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -42.467 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -556.705449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300801 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.006 local terms energy: -138.440386 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -510.153333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296477 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -141.284 Base-Backbone interact. energy: -1.505 local terms energy: -118.259198 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -501.286065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.286065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.850008 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -137.513 Base-Backbone interact. energy: 5.950 local terms energy: -138.360797 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -39.941 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: 115 Temperature: 0.900000 Total energy: -604.154556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429421 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.043 local terms energy: -154.890412 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849289 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -168.140354 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.551 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.697267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840556 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.005 local terms energy: -153.832425 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.749 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: 115 Temperature: 1.050000 Total energy: -580.216729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684154 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.400 local terms energy: -142.495165 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -48.691 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -577.324846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801774 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.002 local terms energy: -145.934885 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -539.971999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.971999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374964 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -153.896 Base-Backbone interact. energy: 0.662 local terms energy: -136.062104 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -42.550 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -566.935274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673792 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.002 local terms energy: -151.038136 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -556.438023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749056 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.609 local terms energy: -146.577593 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -510.522815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447663 (E_RNA) where: Base-Base interactions energy: -386.598 where: short stacking energy: -142.047 Base-Backbone interact. energy: 2.930 local terms energy: -128.178568 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -492.013428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622495 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -135.728 Base-Backbone interact. energy: 0.422 local terms energy: -125.442043 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.455147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565511 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.315254 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -27.453 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -602.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399389 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.002 local terms energy: -167.285530 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.417 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -603.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.243456 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.029371 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -586.185100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497369 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -146.541578 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -574.521806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716022 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.002 local terms energy: -153.153139 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -549.265175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563323 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -157.031 Base-Backbone interact. energy: 0.684 local terms energy: -132.952430 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -565.416262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936496 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.008 local terms energy: -148.784850 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -561.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498448 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.077 local terms energy: -155.032826 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -507.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.362155 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -140.288 Base-Backbone interact. energy: 1.181 local terms energy: -116.723063 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -505.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293975 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -130.520 Base-Backbone interact. energy: 0.491 local terms energy: -138.780637 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -607.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574011 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.007 local terms energy: -165.751674 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.393 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: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -604.866266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130498 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.004 local terms energy: -157.211122 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.624 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -605.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459325 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.000 local terms energy: -162.480441 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.240 (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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -579.479973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900255 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.005 local terms energy: -153.527633 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -565.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141633 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.029 local terms energy: -140.076583 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -49.627 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -575.321037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571840 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.002 local terms energy: -143.734454 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -551.191721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462254 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -155.512 Base-Backbone interact. energy: -1.004 local terms energy: -141.551815 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -523.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376752 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -153.018 Base-Backbone interact. energy: 2.088 local terms energy: -118.432692 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -553.992798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617321 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.002 local terms energy: -147.113643 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -488.419855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308234 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -138.287 Base-Backbone interact. energy: 7.677 local terms energy: -127.794080 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.513363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543020 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.002 local terms energy: -166.536514 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -601.077443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237900 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.582095 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.756 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: 118 Temperature: 1.000000 Total energy: -599.059356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447752 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.279 local terms energy: -161.424798 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.259 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: 118 Temperature: 1.050000 Total energy: -587.323526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686346 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.166 local terms energy: -153.369469 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -587.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892013 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.002 local terms energy: -154.357628 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -569.958897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137445 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -143.040716 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -547.779712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115846 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -149.799 Base-Backbone interact. energy: -1.456 local terms energy: -142.423845 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.866 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -515.440256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048207 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.520 local terms energy: -134.174063 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -494.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.006939 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -138.838 Base-Backbone interact. energy: 0.386 local terms energy: -117.984586 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -559.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167653 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.576 local terms energy: -145.689473 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.246457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437495 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.001 local terms energy: -162.750537 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.529 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -603.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071048 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.156 local terms energy: -162.309862 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -595.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201724 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.286150 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -602.711785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000987 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.002 local terms energy: -165.265286 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -577.271008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508072 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -156.085057 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.127 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -571.350246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627259 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.003 local terms energy: -149.753989 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -553.062091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424263 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.630 local terms energy: -145.941716 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.643 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -494.484497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.783091 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -137.800 Base-Backbone interact. energy: -1.897 local terms energy: -105.733832 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -493.963398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.963398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368604 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -139.482 Base-Backbone interact. energy: 0.140 local terms energy: -123.957341 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -547.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580238 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.001 local terms energy: -140.628833 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.059931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204529 (E_RNA) where: Base-Base interactions energy: -452.951 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.002 local terms energy: -164.314406 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -591.104862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160706 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.003 local terms energy: -163.503169 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.677 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670910 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.001 local terms energy: -154.853160 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -598.405830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659793 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.635311 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -575.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119375 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.291 local terms energy: -147.760567 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -564.921459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411289 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -146.160513 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -548.794146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.145651 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -156.103 Base-Backbone interact. energy: 1.052 local terms energy: -139.558593 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.621458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.893304 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -135.874 Base-Backbone interact. energy: 0.127 local terms energy: -126.187942 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -553.745923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.571208 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.002 local terms energy: -137.990735 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.280 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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -483.306299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.193387 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -127.735 Base-Backbone interact. energy: 0.885 local terms energy: -122.680943 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.787711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442843 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.675254 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.655 (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: 121 Temperature: 0.950000 Total energy: -610.332948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490455 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.010 local terms energy: -162.275059 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.168 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -589.573827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746910 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.551621 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.604 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: 121 Temperature: 1.050000 Total energy: -594.959115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123857 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.397 local terms energy: -153.677169 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -52.978 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -592.396288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453408 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.000 local terms energy: -148.958357 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.784 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -560.640465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951758 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.724 local terms energy: -150.637876 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -45.807 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -569.575970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767235 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -161.542 Base-Backbone interact. energy: 0.080 local terms energy: -146.547679 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.191 (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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -562.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496696 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.000 local terms energy: -159.717760 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.620 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -515.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803101 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -151.506 Base-Backbone interact. energy: 5.156 local terms energy: -126.275253 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -488.919486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.919486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.793373 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -133.142 Base-Backbone interact. energy: 1.978 local terms energy: -127.591626 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -613.170141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.170141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448524 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.001 local terms energy: -168.480210 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -52.297 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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -605.459274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511302 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.005 local terms energy: -158.959135 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -604.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053023 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.000 local terms energy: -165.435111 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.453 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: 122 Temperature: 1.050000 Total energy: -593.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002603 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -169.744 Base-Backbone interact. energy: 0.288 local terms energy: -154.058997 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -567.343349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573707 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.441 local terms energy: -137.372807 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.447 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: 122 Temperature: 1.150000 Total energy: -586.351616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581335 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.001 local terms energy: -148.806130 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -569.987323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286130 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.003 local terms energy: -147.601495 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -548.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891669 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.608 local terms energy: -137.395412 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -507.715547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.715547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466389 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -143.535 Base-Backbone interact. energy: 0.021 local terms energy: -131.768302 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -466.799833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440873 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -122.145 Base-Backbone interact. energy: 1.525 local terms energy: -114.614733 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.298392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532424 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.001 local terms energy: -157.555129 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.015191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245631 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -161.569764 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.455804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686174 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.003 local terms energy: -163.107367 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -578.100573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583002 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.202 local terms energy: -156.592711 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.186405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640748 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.631 local terms energy: -159.524590 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.173172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583628 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.003 local terms energy: -152.133652 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.200 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -575.805968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030549 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.054 local terms energy: -150.662633 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -556.543892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916850 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.002 local terms energy: -147.253755 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -496.431215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.431215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.763533 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -136.506 Base-Backbone interact. energy: 1.136 local terms energy: -125.745111 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -470.061619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.061619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.953222 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -134.138 Base-Backbone interact. energy: 0.581 local terms energy: -132.210933 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.161579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417589 (E_RNA) where: Base-Base interactions energy: -451.779 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.000 local terms energy: -158.638158 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -597.826797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350961 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.083 local terms energy: -162.247476 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.907 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.299378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522971 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.046 local terms energy: -154.908564 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.647978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781581 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -151.005 Base-Backbone interact. energy: -1.168 local terms energy: -154.920436 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -44.749 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -588.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666133 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.000 local terms energy: -163.353330 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -580.916252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317758 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.006 local terms energy: -149.284769 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.576 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -572.056348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503087 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -146.068446 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -571.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480696 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -139.870084 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.661 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -492.289301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511547 (E_RNA) where: Base-Base interactions energy: -360.250 where: short stacking energy: -135.958 Base-Backbone interact. energy: 0.201 local terms energy: -135.462905 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -480.784556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.784556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.940595 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -136.554 Base-Backbone interact. energy: 1.333 local terms energy: -133.602320 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.086 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -619.838823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.260706 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -171.368459 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.504894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.629130 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.578 local terms energy: -163.964757 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -50.715 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -599.313698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394026 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.002 local terms energy: -154.850690 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.846 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: 125 Temperature: 1.050000 Total energy: -597.582940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736840 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -167.090561 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -564.521672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651278 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.682 local terms energy: -150.396151 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -45.011 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -579.280702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512717 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.041 local terms energy: -156.473782 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -568.072813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199455 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -140.164980 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.513 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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -553.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813807 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.006 local terms energy: -149.321857 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -484.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069826 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -133.966 Base-Backbone interact. energy: 1.891 local terms energy: -127.919822 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -482.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.929277 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -143.764 Base-Backbone interact. energy: -1.025 local terms energy: -114.115183 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127415 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.004 local terms energy: -173.085430 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -607.593328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894049 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.001 local terms energy: -169.039298 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -605.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398677 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.158 local terms energy: -164.202437 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.488 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -584.840218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.840218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614770 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.576 local terms energy: -155.137996 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -569.963960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686615 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.003 local terms energy: -149.542601 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.803 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -562.923860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063026 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.836 local terms energy: -153.403078 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.014 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -575.554986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934713 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -142.212189 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -560.152363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272259 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.006 local terms energy: -139.211364 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -503.226117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.226117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913857 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -134.395 Base-Backbone interact. energy: 2.490 local terms energy: -129.818100 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -475.623441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838053 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -124.509 Base-Backbone interact. energy: 3.395 local terms energy: -127.906812 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 6.215 (S_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: 127 Temperature: 0.900000 Total energy: -612.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824472 (E_RNA) where: Base-Base interactions energy: -448.184 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.002 local terms energy: -164.638307 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.753653 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.000 local terms energy: -169.096107 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -595.741228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079672 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.008 local terms energy: -164.292554 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -590.623947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.623947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036808 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.000 local terms energy: -158.680597 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -578.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008226 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.921841 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.842 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -571.015836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634539 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.825941 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.921 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -554.185777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535419 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.288 local terms energy: -139.445250 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -559.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543952 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.078 local terms energy: -145.875123 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -498.854214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967935 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -144.365 Base-Backbone interact. energy: 0.182 local terms energy: -118.249926 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -475.105655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361310 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -127.953 Base-Backbone interact. energy: 0.037 local terms energy: -123.930389 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.300989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.441532 (E_RNA) where: Base-Base interactions energy: -443.804 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -168.636517 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.987 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: 128 Temperature: 0.950000 Total energy: -609.270369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535412 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.532338 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.436414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558692 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.002 local terms energy: -163.360510 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.944 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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -600.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398482 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.000 local terms energy: -160.917987 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.837839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021569 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.002 local terms energy: -152.923091 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -566.168859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935426 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.003 local terms energy: -145.294153 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -48.011 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -564.241547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539703 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.124 local terms energy: -141.379324 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -544.938255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606742 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.431 local terms energy: -138.959913 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -505.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.721461 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -138.718 Base-Backbone interact. energy: 2.312 local terms energy: -136.737538 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -503.148552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.443342 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.210 local terms energy: -132.979363 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -610.263641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402989 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.004 local terms energy: -163.768572 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -604.148634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391803 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.406621 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -51.080 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.383850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669663 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.000 local terms energy: -162.524189 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.147 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -587.481944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801912 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.002 local terms energy: -156.067492 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.675 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -591.602488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177279 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.207281 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.300983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663315 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.239 local terms energy: -153.832958 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -571.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894038 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.280 local terms energy: -145.784517 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -549.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107727 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -153.019 Base-Backbone interact. energy: -1.028 local terms energy: -130.008595 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -508.118498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678827 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.456 local terms energy: -125.236789 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -505.907840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317879 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -144.115 Base-Backbone interact. energy: 5.456 local terms energy: -130.875048 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.862882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.862882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240245 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.001 local terms energy: -162.520314 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.510 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -599.682363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.682363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306531 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.022 local terms energy: -165.092660 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.051 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098875 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.837585 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.462 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -583.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065067 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.004 local terms energy: -154.719655 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -595.651036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950166 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.148 local terms energy: -162.570510 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -590.219954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490565 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.001 local terms energy: -149.443816 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -586.786120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294717 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.588 local terms energy: -166.301876 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -52.382 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -542.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255987 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.374 local terms energy: -139.174022 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -516.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.194674 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -141.379 Base-Backbone interact. energy: 0.331 local terms energy: -130.600808 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -41.195 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -521.704460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.704460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670317 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.037 local terms energy: -133.128230 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.298882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701704 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.042 local terms energy: -161.426057 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.955586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.955586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187703 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.001 local terms energy: -165.123611 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231972 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.042 local terms energy: -157.073448 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.813 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: 131 Temperature: 1.050000 Total energy: -598.792624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711206 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.241 local terms energy: -167.654430 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -583.257300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491697 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.023 local terms energy: -154.965207 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -577.273162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657821 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.290 local terms energy: -151.745668 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -562.451618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748572 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.017 local terms energy: -143.491001 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.580805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038368 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -139.709 Base-Backbone interact. energy: 6.295 local terms energy: -149.882437 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 5.458 (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: 131 Temperature: 1.300000 Total energy: -537.430464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736238 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.351 local terms energy: -125.200190 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -492.549398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.776743 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -137.873 Base-Backbone interact. energy: 6.610 local terms energy: -129.700112 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.121009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293571 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.002 local terms energy: -163.222133 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -602.261721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.602245 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.000 local terms energy: -161.885120 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -596.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071340 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.002 local terms energy: -160.258243 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134805 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.001 local terms energy: -164.948294 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -578.979546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537924 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.002 local terms energy: -157.283844 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.721 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -585.145972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716852 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -159.829595 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -577.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285064 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.001 local terms energy: -143.622935 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -510.896688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186453 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -141.356 Base-Backbone interact. energy: 0.497 local terms energy: -129.732526 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -504.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765504 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.322 local terms energy: -125.755655 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -519.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824256 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.375 local terms energy: -121.342189 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.341830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.341830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511563 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.006 local terms energy: -159.151717 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.584 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944756 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.022 local terms energy: -165.695119 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -47.648 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.830996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981265 (E_RNA) where: Base-Base interactions energy: -451.778 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.001 local terms energy: -147.202597 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -596.614449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.826106 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.017 local terms energy: -162.594443 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -589.895268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377490 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.156 local terms energy: -156.050662 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.211 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -577.424073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539455 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.003 local terms energy: -148.100434 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -572.477815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755183 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.002 local terms energy: -139.637802 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.821 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -528.287019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670895 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -147.106 Base-Backbone interact. energy: 3.961 local terms energy: -130.493701 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -41.351 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -489.528540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854915 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -139.401 Base-Backbone interact. energy: 1.749 local terms energy: -116.612594 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -524.988135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.988135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379414 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.298 local terms energy: -118.278890 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -44.451 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096220 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.041 local terms energy: -165.414118 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -592.147663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386179 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.240 local terms energy: -156.235826 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -604.357657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668721 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -176.069589 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361123 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -160.774734 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390395 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.008 local terms energy: -161.628809 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.775 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -581.192639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660630 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.253974 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -49.468 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -571.881615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584216 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.016 local terms energy: -148.047191 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -495.146649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.545236 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.375 local terms energy: -115.230311 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -545.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974509 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.487 local terms energy: -131.958054 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -43.950 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -498.041997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.041997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272821 (E_RNA) where: Base-Base interactions energy: -365.715 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.700 local terms energy: -138.026549 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.349976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017930 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.042 local terms energy: -168.334934 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.859 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -606.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092729 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.000 local terms energy: -166.369883 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.565 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.082433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477350 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -157.410843 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.655 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -590.070253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195390 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -158.287325 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.127 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: 135 Temperature: 1.100000 Total energy: -590.466268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782902 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -159.943465 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -579.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524445 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.004 local terms energy: -150.440805 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.370 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -575.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827315 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.018 local terms energy: -149.402950 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -46.786 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -534.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955230 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.326 local terms energy: -131.378423 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -503.376143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.376143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.434311 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -138.983 Base-Backbone interact. energy: 0.625 local terms energy: -143.558999 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.188 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -484.957042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.127671 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.364 local terms energy: -120.864614 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564483 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -166.561163 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -608.517315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.938651 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.000 local terms energy: -165.824437 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.008 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447322 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.007 local terms energy: -166.821185 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -52.930 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066181 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -151.370879 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.615 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.053549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685014 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.001 local terms energy: -151.937307 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -46.926 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -583.507637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313331 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.004 local terms energy: -158.810914 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -53.038 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -535.568735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.568735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335573 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -149.533 Base-Backbone interact. energy: -1.374 local terms energy: -137.677327 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -566.683638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081470 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.001 local terms energy: -148.416300 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -503.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372647 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.364 local terms energy: -122.668081 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -507.115992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.504789 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.610 local terms energy: -130.091129 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.698814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945724 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.001 local terms energy: -168.645141 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.369842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791284 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.008 local terms energy: -171.045101 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.710 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -608.865485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.018045 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.001 local terms energy: -158.818683 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.809 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.638778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949134 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.045 local terms energy: -155.238310 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -580.687826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060288 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.001 local terms energy: -153.319972 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -582.067507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477016 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.590 local terms energy: -148.658974 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -537.671958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.671958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880358 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.150 local terms energy: -140.354957 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -566.632598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135981 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.001 local terms energy: -133.795115 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -506.145623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878524 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -139.344 Base-Backbone interact. energy: 0.319 local terms energy: -132.220919 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -486.106321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.106321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613984 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -131.485 Base-Backbone interact. energy: 4.101 local terms energy: -143.019081 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311175 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -167.977079 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.163 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: 138 Temperature: 0.950000 Total energy: -603.768659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077316 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.463516 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -595.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593898 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.000 local terms energy: -163.490948 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.605 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -597.936535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223602 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.006 local terms energy: -164.738932 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -585.052588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458678 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.004 local terms energy: -151.832569 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -568.960165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100715 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -139.543011 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.442 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -574.521939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311000 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.156 local terms energy: -158.208348 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -538.341386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459574 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.377 local terms energy: -137.168799 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -511.933671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279320 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -141.615 Base-Backbone interact. energy: -1.160 local terms energy: -136.399732 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -487.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.277753 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -139.545 Base-Backbone interact. energy: 0.330 local terms energy: -126.354804 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -614.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846216 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.000 local terms energy: -165.257245 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.103057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292801 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.680338 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.482 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: 139 Temperature: 1.000000 Total energy: -601.106350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306272 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.045 local terms energy: -159.733812 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.885 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -610.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648602 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.000 local terms energy: -168.091038 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -51.206 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -585.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402092 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.004 local terms energy: -147.743858 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -573.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066587 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.290 local terms energy: -142.319518 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -571.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720911 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.031 local terms energy: -149.783619 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -505.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426517 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -130.982 Base-Backbone interact. energy: 0.735 local terms energy: -134.943202 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -498.004522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185829 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.181 local terms energy: -129.025340 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 3.181 (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: 139 Temperature: 1.350000 Total energy: -490.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.397137 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -133.809 Base-Backbone interact. energy: 0.365 local terms energy: -138.142306 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -612.176526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.654526 (E_RNA) where: Base-Base interactions energy: -449.049 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.000 local terms energy: -163.604919 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.537252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672155 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.001 local terms energy: -163.465528 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -598.574588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758059 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.000 local terms energy: -157.952928 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.365 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -596.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659919 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -160.545541 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -579.255254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523329 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.002 local terms energy: -151.377280 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -575.805488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035399 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.117893 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -569.972148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202306 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -146.807095 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -506.514945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305684 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -140.003 Base-Backbone interact. energy: 3.610 local terms energy: -137.785071 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -504.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.617355 (E_RNA) where: Base-Base interactions energy: -370.067 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.396 local terms energy: -135.154460 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -484.290768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.553171 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -133.215 Base-Backbone interact. energy: 4.121 local terms energy: -123.529808 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.262 (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: 141 Temperature: 0.900000 Total energy: -608.640800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.640800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836507 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.000 local terms energy: -164.560006 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -602.640738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859998 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.289 local terms energy: -158.527511 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.338 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -597.446463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860790 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.001 local terms energy: -156.022770 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -603.121204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.121204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408555 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.129 local terms energy: -159.161550 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -578.215564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671202 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.013 local terms energy: -154.299938 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -579.023807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630729 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.856 local terms energy: -157.789299 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -570.495845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946546 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -147.779223 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -508.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548052 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.813 local terms energy: -138.183913 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.513 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -490.147399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.147399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438072 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.286 local terms energy: -123.694686 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -497.614063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655929 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.497 local terms energy: -134.191052 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 6.042 (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: 142 Temperature: 0.900000 Total energy: -612.336144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.336144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466190 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.002 local terms energy: -171.787718 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -603.939849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003229 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.002 local terms energy: -156.894430 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.668 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.590433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613881 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.004 local terms energy: -159.999474 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.006 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -595.521698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728918 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.000 local terms energy: -164.384386 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -588.578337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760543 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.007 local terms energy: -154.215051 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.529 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -562.682149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988823 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.008 local terms energy: -145.412287 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -582.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429444 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -144.002232 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -48.717 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: 142 Temperature: 1.250000 Total energy: -491.457923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972997 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -134.156 Base-Backbone interact. energy: 1.365 local terms energy: -127.459707 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.677 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: 142 Temperature: 1.300000 Total energy: -494.178550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.178550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998889 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -132.931 Base-Backbone interact. energy: 2.928 local terms energy: -126.935187 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -484.119127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.119127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123163 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -132.606 Base-Backbone interact. energy: 0.227 local terms energy: -129.238491 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.011 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.460487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.460487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571590 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.290 local terms energy: -171.225624 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -607.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288367 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.002 local terms energy: -164.850543 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.093 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.104912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600182 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.418869 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.336 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -596.584094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862423 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.158 local terms energy: -151.460513 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -590.035326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305697 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.004 local terms energy: -157.922823 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.147 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -571.957087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285616 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.003 local terms energy: -141.029882 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -50.524 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: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -558.388956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569119 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.002 local terms energy: -135.077853 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -511.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317751 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.837 local terms energy: -145.561546 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -489.521520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.352068 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -129.748 Base-Backbone interact. energy: 0.043 local terms energy: -123.377944 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -487.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471123 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.337 local terms energy: -133.844437 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.636 (S_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: 144 Temperature: 0.900000 Total energy: -607.375501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690990 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.003 local terms energy: -158.233489 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -609.383568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598617 (E_RNA) where: Base-Base interactions energy: -455.074 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.524464 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -597.489141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860555 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.000 local terms energy: -169.157637 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.777346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850286 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.019 local terms energy: -157.908223 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -586.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126228 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.002 local terms energy: -158.776026 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -573.347197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552340 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -155.211801 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.934 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -564.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011972 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.046 local terms energy: -135.443047 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -50.284 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -499.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834737 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -139.485 Base-Backbone interact. energy: 0.392 local terms energy: -129.084628 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -500.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889584 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.401 local terms energy: -130.958175 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 4.445 (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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.324372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775210 (E_RNA) where: Base-Base interactions energy: -359.061 where: short stacking energy: -134.906 Base-Backbone interact. energy: -1.487 local terms energy: -122.226611 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -608.016539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139753 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.456589 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -51.914 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -605.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954433 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.000 local terms energy: -167.849596 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -603.413752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486164 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -163.958046 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.380408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481891 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.002 local terms energy: -162.742821 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.115429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496427 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.735991 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -577.818739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127539 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -149.980953 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -569.173419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693263 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.000 local terms energy: -156.640049 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466245 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.253 local terms energy: -125.580422 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -40.654 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: 145 Temperature: 1.300000 Total energy: -493.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.223128 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -142.280 Base-Backbone interact. energy: 0.141 local terms energy: -128.604118 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 2.304 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952809 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.535 local terms energy: -127.399984 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.419871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757706 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -179.587 Base-Backbone interact. energy: -0.000 local terms energy: -166.582639 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.692 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -617.120105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.120105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.440275 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.002 local terms energy: -174.727845 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.321 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533174 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -160.825709 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.391915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475585 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.123 local terms energy: -169.629608 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.375 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -588.582354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977908 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.000 local terms energy: -157.354434 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.540 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -568.761370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048353 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.001 local terms energy: -151.255185 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.798 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -573.021560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226070 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.001 local terms energy: -152.450626 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -508.494433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310120 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.342 local terms energy: -130.956784 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 2.816 (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: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -506.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.066501 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.309 local terms energy: -121.879791 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -491.285928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335046 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -137.770 Base-Backbone interact. energy: 0.550 local terms energy: -128.073508 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.024 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -608.352453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553381 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -170.180029 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944111 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -174.195 Base-Backbone interact. energy: 0.051 local terms energy: -154.028784 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -594.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345330 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.043 local terms energy: -152.941221 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.489855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871821 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.041 local terms energy: -163.311736 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.737 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.035006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361325 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.003 local terms energy: -152.412383 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -581.719001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954780 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.001 local terms energy: -160.054043 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -565.056488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488917 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -144.236522 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.164 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -525.744158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.744158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.785686 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.569 local terms energy: -138.006066 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.831 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.502911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.502911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127008 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.277 local terms energy: -116.835733 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -34.261 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: 147 Temperature: 1.350000 Total energy: -494.970584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387358 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.411 local terms energy: -120.515924 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 3.417 (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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.131686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294922 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -171.287504 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.431304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519736 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.291 local terms energy: -167.199016 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.777 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.691931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979743 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.042 local terms energy: -159.566785 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -592.098235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294338 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.002 local terms energy: -155.280455 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -575.759574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145539 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.023 local terms energy: -148.001241 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -577.477271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631512 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -151.608963 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -45.978 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -563.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139103 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.416 local terms energy: -138.619340 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771383 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.902 local terms energy: -127.181233 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -516.096590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737144 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.257 local terms energy: -131.756985 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.843 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -491.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647302 (E_RNA) where: Base-Base interactions energy: -369.525 where: short stacking energy: -126.965 Base-Backbone interact. energy: 0.846 local terms energy: -124.223169 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -610.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475014 (E_RNA) where: Base-Base interactions energy: -451.597 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.000 local terms energy: -158.877771 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.552 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -597.878630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159592 (E_RNA) where: Base-Base interactions energy: -441.511 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.002 local terms energy: -156.646394 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.220102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376051 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.000 local terms energy: -162.182152 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -584.879144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054448 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.143 local terms energy: -155.709817 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -590.534264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814723 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.015 local terms energy: -162.033888 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.346814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995232 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.006 local terms energy: -160.540572 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -580.135250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323519 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.006 local terms energy: -145.907926 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -516.667811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.667811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.230446 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -143.682 Base-Backbone interact. energy: 0.212 local terms energy: -138.243405 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.563 (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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -505.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467406 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.874 local terms energy: -139.767483 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.664 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -482.112166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275340 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.185 local terms energy: -131.996363 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.896252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963715 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.574 local terms energy: -161.229926 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.553 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886390 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -172.753 Base-Backbone interact. energy: -0.044 local terms energy: -157.200859 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.020 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: 150 Temperature: 1.000000 Total energy: -600.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473072 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.006 local terms energy: -161.211330 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603215 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.151 local terms energy: -157.208228 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -589.786436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131022 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.811294 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.822 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -583.237877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528878 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.006 local terms energy: -156.651552 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.774 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: 150 Temperature: 1.200000 Total energy: -525.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.080362 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -143.394 Base-Backbone interact. energy: 1.935 local terms energy: -134.553199 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -572.494034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870417 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.007 local terms energy: -161.621821 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -505.149766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379234 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.380 local terms energy: -127.505437 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -489.608723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651640 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -126.594 Base-Backbone interact. energy: 0.273 local terms energy: -126.326201 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.114629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163822 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.000 local terms energy: -166.854503 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -602.104892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.104892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266154 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.001 local terms energy: -154.914822 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.317819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467639 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.011 local terms energy: -164.608021 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595791 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.042 local terms energy: -159.742334 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -587.692560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037747 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.239 local terms energy: -153.026350 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.369 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -577.617881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797749 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.000 local terms energy: -151.794179 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.400 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -525.497993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.147561 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.408 local terms energy: -151.022013 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -565.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654234 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.000 local terms energy: -139.730861 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.314 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -513.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.444939 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.442 local terms energy: -126.876223 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -43.036 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: 151 Temperature: 1.350000 Total energy: -501.295748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881558 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -138.657 Base-Backbone interact. energy: 3.301 local terms energy: -128.893877 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.685 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -599.240541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319194 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.060149 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.445 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: 152 Temperature: 0.950000 Total energy: -606.343287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.343287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345484 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.551353 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.252 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -596.642917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821175 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.002 local terms energy: -163.310274 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.908 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: 152 Temperature: 1.050000 Total energy: -589.665462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698475 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.013 local terms energy: -160.059046 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.107 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -584.310782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431003 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -159.625423 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.881 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -583.533208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921693 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.415 local terms energy: -160.677796 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -50.148 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -579.171114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514047 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.001 local terms energy: -155.616741 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -500.679988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703445 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -125.969 Base-Backbone interact. energy: 0.446 local terms energy: -136.260448 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -518.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141152 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -144.614 Base-Backbone interact. energy: -1.335 local terms energy: -129.382800 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -510.206518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449225 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.565 local terms energy: -138.628927 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.077960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336273 (E_RNA) where: Base-Base interactions energy: -443.440 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.001 local terms energy: -167.895723 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -598.443725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544304 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.002 local terms energy: -155.528282 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -600.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570149 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.003 local terms energy: -162.299099 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.459 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -588.736357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813504 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.347131 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436269 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.115 local terms energy: -148.684994 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.864 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: 153 Temperature: 1.150000 Total energy: -582.325487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554125 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -148.457227 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118919 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.023 local terms energy: -147.905369 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -514.778788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118480 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.506 local terms energy: -135.098756 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.157 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -497.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.674109 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -138.772 Base-Backbone interact. energy: 2.237 local terms energy: -126.836033 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -501.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961626 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.551 local terms energy: -124.029605 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717962 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.219222 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -604.898691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154527 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.006 local terms energy: -164.900339 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -609.839548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196433 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.004 local terms energy: -167.531806 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.230253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355997 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.000 local terms energy: -155.967419 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.536 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.974572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208473 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.162 local terms energy: -156.585462 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -575.689197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917465 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -141.382059 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -565.637939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042492 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.041 local terms energy: -147.124677 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.804 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -508.462630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.092146 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -134.806 Base-Backbone interact. energy: 1.890 local terms energy: -129.951899 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -509.429331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086467 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -132.982 Base-Backbone interact. energy: 0.122 local terms energy: -141.145387 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -497.918200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.918200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132227 (E_RNA) where: Base-Base interactions energy: -368.508 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.017 local terms energy: -135.606979 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957340 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.001 local terms energy: -172.667939 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.349 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -605.251149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682969 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.218 local terms energy: -161.532336 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -595.912555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.912555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229163 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.047 local terms energy: -162.135528 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -51.068 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -599.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105625 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.003 local terms energy: -161.886875 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.112 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: 155 Temperature: 1.100000 Total energy: -587.106171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511208 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -161.616386 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957639 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.000 local terms energy: -140.573138 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -574.117998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.232699 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.042 local terms energy: -143.542836 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.955167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570771 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -140.166 Base-Backbone interact. energy: 1.012 local terms energy: -125.055580 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -502.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.185242 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -129.818 Base-Backbone interact. energy: -0.043 local terms energy: -138.011311 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 2.802 (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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -492.275671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.879209 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -128.433 Base-Backbone interact. energy: 1.128 local terms energy: -125.914221 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -33.362 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -620.225465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.225465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.367402 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.000 local terms energy: -168.361532 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -604.313343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387263 (E_RNA) where: Base-Base interactions energy: -444.561 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.292 local terms energy: -159.534340 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.895898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953039 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.001 local terms energy: -164.389123 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150556 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.045 local terms energy: -165.918030 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -52.144 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -578.297489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433152 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.000 local terms energy: -149.630644 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -588.096292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629312 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.000 local terms energy: -156.459137 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -587.548274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698491 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -159.028388 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.645366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704320 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -140.969 Base-Backbone interact. energy: 1.516 local terms energy: -128.954897 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -502.532465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.383978 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -140.533 Base-Backbone interact. energy: 7.533 local terms energy: -123.285928 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -508.431356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.431356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192678 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.533 local terms energy: -126.023184 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -597.287132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517991 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.022 local terms energy: -163.307715 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996605 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.361247 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.134 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -593.881816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103514 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.197981 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -581.800679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119326 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.003 local terms energy: -150.655718 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -47.388 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -581.967168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180169 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.016 local terms energy: -148.669604 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -582.629349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901457 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -148.526710 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -591.973946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.973946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137435 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.336929 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.611392 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.748 local terms energy: -137.787970 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.943013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.686867 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -130.776 Base-Backbone interact. energy: 1.185 local terms energy: -130.287749 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -520.113130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679097 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.315 local terms energy: -125.833108 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.178265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.178265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.259804 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.001 local terms energy: -165.080705 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.544015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791897 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.009 local terms energy: -160.283497 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -589.636867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155279 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -149.921363 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -584.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453000 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.002 local terms energy: -158.835560 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -588.312969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465458 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.002 local terms energy: -154.302287 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -580.257719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418307 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.047 local terms energy: -148.540745 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -569.439228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601768 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.014 local terms energy: -161.228673 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -495.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981337 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -138.340 Base-Backbone interact. energy: 0.547 local terms energy: -119.215074 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -538.657765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210135 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.782 local terms energy: -139.768020 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -475.498292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.498292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.227138 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.070 local terms energy: -117.210465 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.696730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853322 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.198 local terms energy: -164.267263 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -602.981643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076137 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.000 local terms energy: -156.778737 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.298 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -595.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483793 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.001 local terms energy: -158.726835 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -599.291550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512563 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.006 local terms energy: -159.034249 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -574.413966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565937 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -154.972969 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -575.203386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806307 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.004 local terms energy: -148.749959 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -575.370019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683142 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.130 local terms energy: -158.118626 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.939 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -552.183349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412994 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -151.397 Base-Backbone interact. energy: 0.927 local terms energy: -142.528240 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -492.848671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.848671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249199 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -135.846 Base-Backbone interact. energy: 0.211 local terms energy: -133.394245 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -496.974193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.974193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544073 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -133.385 Base-Backbone interact. energy: 3.610 local terms energy: -129.314302 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.438 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345846 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -170.424315 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.702254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893160 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.158 local terms energy: -159.417747 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -592.492242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729359 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.027 local terms energy: -152.412207 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.701 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: 160 Temperature: 1.050000 Total energy: -593.314013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669942 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.394 local terms energy: -155.157010 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -573.277333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582040 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.002 local terms energy: -146.930334 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.617 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: 160 Temperature: 1.150000 Total energy: -578.776890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939738 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.001 local terms energy: -145.999437 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.477 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -558.627146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993398 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -149.505 Base-Backbone interact. energy: -1.315 local terms energy: -151.002826 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -580.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487165 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -157.812605 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -503.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831241 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -146.410 Base-Backbone interact. energy: 4.451 local terms energy: -120.137864 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -465.361012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.361012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853383 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.441 local terms energy: -106.997459 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -617.405910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.405910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599141 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.001 local terms energy: -161.091424 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -612.824698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079254 (E_RNA) where: Base-Base interactions energy: -448.636 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.001 local terms energy: -164.442519 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.208540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449103 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.003 local terms energy: -155.031270 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -590.623078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.623078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633511 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.002 local terms energy: -152.975570 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.302 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -590.288417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476267 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.002 local terms energy: -160.648807 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -558.762527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984962 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.625 local terms energy: -144.894822 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -575.844413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421358 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -152.040932 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -570.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697828 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.006 local terms energy: -140.717281 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.568 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -505.614620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352554 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -141.194 Base-Backbone interact. energy: 1.680 local terms energy: -125.818754 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -37.183 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -490.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.551916 (E_RNA) where: Base-Base interactions energy: -356.628 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.772 local terms energy: -136.151043 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 3.388 (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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -615.314474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.314474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.352340 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.002 local terms energy: -171.640669 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.652 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -603.340041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570389 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.001 local terms energy: -160.402278 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.509 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.413619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.827616 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.010 local terms energy: -161.300475 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.925 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: 162 Temperature: 1.050000 Total energy: -597.181761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503500 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.000 local terms energy: -161.170643 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.228 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.278650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349016 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.043 local terms energy: -149.452577 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -551.183426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284961 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.392 local terms energy: -145.874457 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -46.845 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -573.351718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521473 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.813 local terms energy: -145.445494 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -573.500656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650621 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.000 local terms energy: -153.862623 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.017539 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.557 local terms energy: -139.362714 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -483.155248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.155248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296953 (E_RNA) where: Base-Base interactions energy: -343.120 where: short stacking energy: -132.506 Base-Backbone interact. energy: -1.009 local terms energy: -142.168732 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -609.650291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839979 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.002 local terms energy: -158.552695 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.618 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: 163 Temperature: 0.950000 Total energy: -606.558956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755834 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.004 local terms energy: -165.696586 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -599.616232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788130 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -169.838 Base-Backbone interact. energy: 0.307 local terms energy: -167.199277 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039194 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.007 local terms energy: -156.684495 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.750 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: 163 Temperature: 1.100000 Total energy: -580.175719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654560 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -150.496409 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -564.803575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034371 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.020 local terms energy: -150.526914 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -537.281030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.281030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602495 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -151.504 Base-Backbone interact. energy: -1.083 local terms energy: -129.892529 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -565.310968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589527 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.037 local terms energy: -140.197296 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -481.231930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.196375 (E_RNA) where: Base-Base interactions energy: -351.717 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.159 local terms energy: -130.638914 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -490.913988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284365 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -136.515 Base-Backbone interact. energy: 2.957 local terms energy: -127.892330 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.582289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747694 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.000 local terms energy: -166.667380 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.158 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.596335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781522 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.648 local terms energy: -163.618882 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.635 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: 164 Temperature: 1.000000 Total energy: -599.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467545 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.002 local terms energy: -157.706004 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -586.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414285 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.042 local terms energy: -153.646664 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316743 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.008 local terms energy: -157.722993 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.104 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -575.132961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464306 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -158.696 Base-Backbone interact. energy: 1.163 local terms energy: -153.213288 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -575.359704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555500 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.156 local terms energy: -150.295587 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -530.271449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821216 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -154.507 Base-Backbone interact. energy: -1.052 local terms energy: -124.998913 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -491.636681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.636681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.376926 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -142.776 Base-Backbone interact. energy: 5.628 local terms energy: -125.242544 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -466.920817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595086 (E_RNA) where: Base-Base interactions energy: -351.850 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.376 local terms energy: -115.368721 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.153 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.906922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032883 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.002 local terms energy: -173.818019 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -608.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625426 (E_RNA) where: Base-Base interactions energy: -449.310 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.002 local terms energy: -159.313606 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -590.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268558 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -168.349512 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.006 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -584.427478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612185 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.004 local terms energy: -148.649775 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.819 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -588.590983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851256 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.596 local terms energy: -161.148010 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.409 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: 165 Temperature: 1.150000 Total energy: -569.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388643 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.002 local terms energy: -140.396798 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -566.217591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590600 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.002 local terms energy: -145.309361 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -539.661212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.661212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930886 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.269 local terms energy: -145.819375 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.270 (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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -494.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368651 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -142.650 Base-Backbone interact. energy: 8.037 local terms energy: -127.038233 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -474.887724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.876081 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.494 local terms energy: -116.774618 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 2.988 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -600.417706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507866 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.005 local terms energy: -161.715231 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -604.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668041 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.003 local terms energy: -165.550249 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.156 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: 166 Temperature: 1.000000 Total energy: -602.018752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211440 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.175398 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -51.080 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.528088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753967 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.004 local terms energy: -152.257069 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -585.768660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159986 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.013 local terms energy: -159.693965 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.513 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -583.278762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500382 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.001 local terms energy: -144.434966 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -573.089111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716959 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.018 local terms energy: -157.660306 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.860406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959874 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -150.592 Base-Backbone interact. energy: -1.221 local terms energy: -134.869279 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -501.842161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992564 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -135.286 Base-Backbone interact. energy: -1.114 local terms energy: -138.517028 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -486.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.429670 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -140.144 Base-Backbone interact. energy: 7.124 local terms energy: -128.614859 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.319219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363559 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.005 local terms energy: -167.030087 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -609.361098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662373 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.856979 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.859948 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.829098 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -599.361612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772301 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.000 local terms energy: -166.157654 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -588.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331080 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.187595 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -579.600055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782833 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.006 local terms energy: -150.282316 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -573.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645027 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.007 local terms energy: -155.913486 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -547.779305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396183 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.404 local terms energy: -148.615918 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -506.528786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427996 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.149 local terms energy: -128.019812 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -41.275 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -502.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588098 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.530 local terms energy: -128.405318 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -607.750980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775987 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.007 local terms energy: -161.545741 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -606.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263581 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.005 local terms energy: -170.784178 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.140 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.864137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159599 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.000 local terms energy: -154.304107 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -588.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918371 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -165.193 Base-Backbone interact. energy: 0.459 local terms energy: -164.316197 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.931288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478953 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.003 local terms energy: -155.497300 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -580.805532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026542 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.000 local terms energy: -151.444482 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.519662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828503 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.224 local terms energy: -155.123891 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -566.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906122 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.331862 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -48.035 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -514.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762735 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.989 local terms energy: -127.202648 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -37.488 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -480.842382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.842382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.208517 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.530 local terms energy: -122.875878 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714592 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.001 local terms energy: -169.489757 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.530 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: 169 Temperature: 0.950000 Total energy: -600.137398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137398 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.418626 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.243 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -592.573134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842556 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.001 local terms energy: -148.900752 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.961 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -587.698160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024373 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.011 local terms energy: -159.422478 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.238 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -575.007267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527284 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.038 local terms energy: -152.118507 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -555.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173990 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.329 local terms energy: -143.855325 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -575.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953542 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.122 local terms energy: -150.590219 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -524.386955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055322 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.939 local terms energy: -140.078018 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -537.996353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424465 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.003 local terms energy: -130.986984 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -46.847 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -478.219612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042075 (E_RNA) where: Base-Base interactions energy: -341.400 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.565 local terms energy: -139.076767 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.822 (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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.870537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889818 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.862690 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.435 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: 170 Temperature: 0.950000 Total energy: -608.326590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.326590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586107 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -170.051425 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -601.188317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464824 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.041 local terms energy: -164.504216 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -53.378 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -592.587353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813078 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.282 local terms energy: -154.106605 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -573.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764975 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.329 local terms energy: -163.751123 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.983 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: 170 Temperature: 1.150000 Total energy: -575.904731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218743 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.011 local terms energy: -149.260134 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -51.924 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -582.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832315 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.810589 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -507.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824179 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.540 local terms energy: -134.794287 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -39.276 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -541.951132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624220 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.008 local terms energy: -135.755121 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -463.738072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.181239 (E_RNA) where: Base-Base interactions energy: -350.536 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.110 local terms energy: -116.534867 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.618462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663636 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.123 local terms energy: -169.013615 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -611.668163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776016 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.004 local terms energy: -166.982753 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.688 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -607.580128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951568 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.009 local terms energy: -160.697516 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -590.289235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514897 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.810281 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.967 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -566.508041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924020 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.368 local terms energy: -148.076818 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -571.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883135 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.020 local terms energy: -151.488045 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -577.876466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025856 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -148.692974 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -554.161236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909034 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.001 local terms energy: -135.986095 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -497.181538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.181538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740146 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -140.007 Base-Backbone interact. energy: -1.123 local terms energy: -130.607444 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -425.069717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.477279 (E_RNA) where: Base-Base interactions energy: -316.341 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.007 local terms energy: -111.129032 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 2.408 (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: 172 Temperature: 0.900000 Total energy: -613.666775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693357 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.000 local terms energy: -163.568342 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.798 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: 172 Temperature: 0.950000 Total energy: -598.261371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.261371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386402 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.004 local terms energy: -158.050174 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.014 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -597.654470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874483 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.858891 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -603.939519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151425 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -163.221076 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -581.680263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977941 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.288 local terms energy: -156.510828 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -560.983399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.779927 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.483 local terms energy: -142.630634 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -578.854975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268580 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.093 local terms energy: -152.608370 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.783 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -565.924297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399909 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.283 local terms energy: -141.360904 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.633 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: 172 Temperature: 1.300000 Total energy: -504.456638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813659 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -140.555 Base-Backbone interact. energy: -1.121 local terms energy: -117.423987 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -415.602749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.790087 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -112.527 Base-Backbone interact. energy: 2.672 local terms energy: -114.904299 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231650 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.001 local terms energy: -161.191407 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.595238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751772 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.000 local terms energy: -154.456173 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -589.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887998 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.000 local terms energy: -150.254884 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.536 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -590.223813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740958 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -156.086099 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.896 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -584.853504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133926 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -151.638941 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.030 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -591.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671697 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.458788 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -562.683542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773123 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -165.630 Base-Backbone interact. energy: 0.953 local terms energy: -133.156575 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -556.300454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.803767 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -142.579093 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -510.246110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.004875 (E_RNA) where: Base-Base interactions energy: -372.203 where: short stacking energy: -136.491 Base-Backbone interact. energy: 0.870 local terms energy: -139.671388 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -426.858438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.858438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.104703 (E_RNA) where: Base-Base interactions energy: -304.662 where: short stacking energy: -110.984 Base-Backbone interact. energy: 0.500 local terms energy: -125.942217 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.212728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303447 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.000 local terms energy: -162.793420 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.981 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -609.371315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545592 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -169.800059 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -52.101 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245800 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -167.312 Base-Backbone interact. energy: 0.104 local terms energy: -165.233458 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.397 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -593.297720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.049038 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.044 local terms energy: -164.638673 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -582.938619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092306 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -150.927800 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -579.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354122 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.003 local terms energy: -159.627672 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -554.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290459 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.006 local terms energy: -139.042592 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -48.086 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -549.518408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845060 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.510 local terms energy: -137.838925 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -495.576732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.576732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395522 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.115 local terms energy: -128.115522 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -434.282219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.636117 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -123.910 Base-Backbone interact. energy: 0.765 local terms energy: -103.777476 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.757401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994143 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.001 local terms energy: -162.238448 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -596.476047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680167 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.008 local terms energy: -158.642172 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -596.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344027 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.000 local terms energy: -160.964340 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.583 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.501268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675154 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.011 local terms energy: -154.718218 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.863 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -578.539634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029505 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.005 local terms energy: -155.957328 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -566.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553782 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.043 local terms energy: -149.709331 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.098 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -567.250849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524253 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.005 local terms energy: -148.801687 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.218 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -509.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.530625 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.329 local terms energy: -145.644702 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -533.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430541 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.157 local terms energy: -130.128953 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -44.042 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -411.016985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.016985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149162 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.300 local terms energy: -113.174750 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 5.132 (S_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: 176 Temperature: 0.900000 Total energy: -598.239571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468109 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.576 local terms energy: -157.794386 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.734 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -601.009427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329996 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.835006 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -596.519626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801658 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.002 local terms energy: -165.894181 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -598.360970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738408 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.002 local terms energy: -167.601049 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -570.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071421 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.303 local terms energy: -147.676451 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -574.465784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865988 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.240 local terms energy: -147.375752 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -565.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004662 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.000 local terms energy: -139.675839 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -514.992257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.992257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572662 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -148.876 Base-Backbone interact. energy: 2.745 local terms energy: -113.975297 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -41.794 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -518.956666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431736 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.039 local terms energy: -127.740323 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -403.202088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.202088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.175179 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -110.522 Base-Backbone interact. energy: 0.084 local terms energy: -106.687706 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.748006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086852 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.001 local terms energy: -161.114918 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -607.627009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953835 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.003 local terms energy: -165.956694 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -588.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740337 (E_RNA) where: Base-Base interactions energy: -435.594 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.002 local terms energy: -153.143991 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.512048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689076 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.250 local terms energy: -149.538837 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -575.097049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401381 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.003 local terms energy: -155.194121 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -574.312228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.642933 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.000 local terms energy: -146.874800 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -566.140735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.140735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501847 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.005 local terms energy: -149.928920 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.471 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: 177 Temperature: 1.250000 Total energy: -533.962147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.962147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.535983 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -143.736 Base-Backbone interact. energy: 0.079 local terms energy: -145.583652 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -516.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607479 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -143.513 Base-Backbone interact. energy: -0.621 local terms energy: -137.697387 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -41.972 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -385.685285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967213 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -99.514 Base-Backbone interact. energy: 1.663 local terms energy: -106.017213 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.894461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.006236 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.007 local terms energy: -168.012283 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -602.283317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307328 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.057088 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -48.688 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -586.413320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.672351 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.576 local terms energy: -151.074323 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -584.564442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938075 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.697092 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -586.280127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540413 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -155.813 Base-Backbone interact. energy: 2.269 local terms energy: -164.959234 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.284 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: 178 Temperature: 1.150000 Total energy: -561.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302265 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.702 local terms energy: -142.956147 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -48.721 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -570.794150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021729 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -156.699 Base-Backbone interact. energy: 0.405 local terms energy: -145.958288 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -538.198393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397767 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -148.420 Base-Backbone interact. energy: 1.538 local terms energy: -134.626212 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -508.660556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942707 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -142.397 Base-Backbone interact. energy: 1.815 local terms energy: -139.757914 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -443.117750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.117750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344621 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.044 local terms energy: -128.572127 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -612.627189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677173 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.000 local terms energy: -172.687644 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -604.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458422 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.000 local terms energy: -161.951242 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -601.958594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264312 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.000 local terms energy: -156.865471 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -590.299532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546106 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.021 local terms energy: -159.102378 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -51.479 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -574.810029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042513 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.553932 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -590.238176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335458 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.001 local terms energy: -151.522476 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -552.399089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.655295 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.579 local terms energy: -128.624770 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -545.628532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.628532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041535 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.096 local terms energy: -138.718014 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -504.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802057 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -142.429 Base-Backbone interact. energy: -1.113 local terms energy: -123.911910 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -468.837158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.837158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.380368 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.018 local terms energy: -131.136194 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850760 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.208299 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.038 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -602.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.013733 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.002 local terms energy: -166.317415 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -599.017659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257564 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.293 local terms energy: -158.301841 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -596.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035169 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -161.408402 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -587.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109944 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.123 local terms energy: -154.862319 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -574.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146245 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.015 local terms energy: -144.225797 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -566.935929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185700 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.098 local terms energy: -156.867421 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -558.073022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604670 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.004 local terms energy: -145.588421 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -46.458 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -496.148943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.148943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821428 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -138.400 Base-Backbone interact. energy: 0.935 local terms energy: -123.805997 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -471.192699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540063 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.089 local terms energy: -114.345602 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -36.640 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -612.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.892160 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.003 local terms energy: -171.831797 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -606.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160973 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.002 local terms energy: -163.637324 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -592.223721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371738 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.004 local terms energy: -161.994498 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -596.028020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295272 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.008 local terms energy: -167.403528 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.417 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -590.425223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610752 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.018548 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -564.934832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397756 (E_RNA) where: Base-Base interactions energy: -416.198 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.013 local terms energy: -149.186834 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.146 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -575.613362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696016 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -147.701866 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -567.146942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424691 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.012 local terms energy: -147.121244 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -518.529754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.856366 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.475 local terms energy: -135.524215 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 3.327 (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: 181 Temperature: 1.350000 Total energy: -453.600555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.299147 (E_RNA) where: Base-Base interactions energy: -341.375 where: short stacking energy: -127.687 Base-Backbone interact. energy: 2.869 local terms energy: -122.792739 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.811564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.811564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256306 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.529423 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.835 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180295 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.044 local terms energy: -160.311894 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.777 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: 182 Temperature: 1.000000 Total energy: -601.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512378 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.004 local terms energy: -168.644384 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -588.627450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848709 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.242 local terms energy: -156.043803 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -579.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555086 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.002 local terms energy: -150.933228 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.899 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -567.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934577 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.033 local terms energy: -144.627874 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.972 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -570.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626165 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.014 local terms energy: -140.041309 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -555.049247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.049247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278433 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.043 local terms energy: -140.139233 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -507.853007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.853007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.628457 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -144.031 Base-Backbone interact. energy: 4.624 local terms energy: -138.415784 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -455.969963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734317 (E_RNA) where: Base-Base interactions energy: -337.244 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.115 local terms energy: -122.375184 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 3.764 (S_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: 183 Temperature: 0.900000 Total energy: -611.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.384234 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.001 local terms energy: -174.751891 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.093 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: 183 Temperature: 0.950000 Total energy: -603.657536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014422 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.000 local terms energy: -171.174747 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -590.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053994 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -163.403 Base-Backbone interact. energy: 0.162 local terms energy: -161.922197 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.489 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: 183 Temperature: 1.050000 Total energy: -588.355450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536472 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.003 local terms energy: -157.150656 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -585.984445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460374 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.012 local terms energy: -150.249031 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -568.884987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178167 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.002 local terms energy: -139.094742 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -565.400288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666533 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.006 local terms energy: -144.119683 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 1.266 (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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -565.547501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160613 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.001 local terms energy: -148.818454 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -495.642560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715317 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.298 local terms energy: -139.206060 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -455.139833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.139833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.367168 (E_RNA) where: Base-Base interactions energy: -333.495 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.150 local terms energy: -125.722555 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.965221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191952 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.575 local terms energy: -167.088421 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.952 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -611.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927629 (E_RNA) where: Base-Base interactions energy: -453.558 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.000 local terms energy: -158.369217 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474402 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.003 local terms energy: -156.566183 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -598.207748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330152 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.006 local terms energy: -159.396688 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -581.749978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985375 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.616 local terms energy: -148.671397 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.380 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: 184 Temperature: 1.150000 Total energy: -582.515556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757923 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.022 local terms energy: -166.547957 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -574.251744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261990 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.028 local terms energy: -149.677896 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -571.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540079 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.000 local terms energy: -156.646991 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -491.131272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296285 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -137.458 Base-Backbone interact. energy: 1.989 local terms energy: -127.557971 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -446.472532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.472532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.061807 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -123.189 Base-Backbone interact. energy: 0.209 local terms energy: -122.761480 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.922333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322583 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.003 local terms energy: -173.561211 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.676981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860007 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.004 local terms energy: -161.949399 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -591.093409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784842 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.323 local terms energy: -168.192623 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.516367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677197 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.461190 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468953 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.041 local terms energy: -153.878033 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -577.147177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322972 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.574 local terms energy: -143.358393 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -566.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445224 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.006 local terms energy: -146.702408 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -550.278358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904342 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.221 local terms energy: -134.972199 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -498.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547096 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -132.280 Base-Backbone interact. energy: -1.606 local terms energy: -138.291778 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 5.474 (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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -456.911817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.911817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.875505 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.126 local terms energy: -111.820983 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -605.145890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477824 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.003 local terms energy: -162.786808 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -604.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605385 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -166.169368 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222130 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -161.833465 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241826 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.042 local terms energy: -155.491749 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -587.980938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109951 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.012 local terms energy: -144.520007 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.921220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123348 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.004 local terms energy: -153.401020 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -574.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078673 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.044 local terms energy: -149.543156 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.550 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -569.281635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692364 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.001 local terms energy: -145.101368 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -485.337756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.337756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.934510 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.830 local terms energy: -130.159723 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -491.907686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078275 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -140.616 Base-Backbone interact. energy: 0.250 local terms energy: -126.583938 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.739848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073587 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.001 local terms energy: -166.951424 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -594.038807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.178729 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.002 local terms energy: -161.737913 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -594.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032451 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.005 local terms energy: -156.633549 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235382 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.076887 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -587.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760622 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.342 local terms energy: -151.738118 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.868 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -576.532407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935230 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.912 local terms energy: -159.010383 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.587 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -560.061451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263747 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.001 local terms energy: -138.931237 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.257 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -553.549364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834624 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.413 local terms energy: -136.562044 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -486.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481073 (E_RNA) where: Base-Base interactions energy: -357.225 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.654 local terms energy: -131.910022 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -494.368384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.550551 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -137.101 Base-Backbone interact. energy: 2.597 local terms energy: -123.176996 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.046 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373081 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.010 local terms energy: -159.793558 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -607.307073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333785 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.002 local terms energy: -168.151319 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -606.876705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035802 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.002 local terms energy: -168.428460 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -597.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.795306 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.000 local terms energy: -162.772716 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.760 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -584.007612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124319 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.007 local terms energy: -154.487163 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -578.611892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946337 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.000 local terms energy: -150.020869 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.963 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -569.538273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024942 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.003 local terms energy: -148.840061 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -569.629622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915801 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.002 local terms energy: -143.283838 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -506.923782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.840047 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.397 local terms energy: -132.845163 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -481.310932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593551 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -133.672 Base-Backbone interact. energy: 0.619 local terms energy: -118.260467 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -35.068 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.697658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817293 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.043 local terms energy: -158.365107 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332986 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.788151 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.379734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546928 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.003 local terms energy: -162.070575 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -598.909884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008038 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.000 local terms energy: -159.619341 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.517 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.254163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476753 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.204782 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -569.580736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379227 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.002 local terms energy: -155.161471 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.288 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -574.043794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421473 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -146.629437 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -566.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262485 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.000 local terms energy: -151.729337 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -492.814930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.012102 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.493 local terms energy: -134.611426 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -479.701147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.701147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181399 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -130.421 Base-Backbone interact. energy: 1.316 local terms energy: -128.446166 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -617.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.871657 (E_RNA) where: Base-Base interactions energy: -448.989 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.131 local terms energy: -168.752207 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344243 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.000 local terms energy: -169.603951 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.166462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375090 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.898167 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -51.292 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407824 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.006 local terms energy: -156.502876 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.007 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -571.984009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134211 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.042 local terms energy: -155.065556 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -586.048438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359082 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.005 local terms energy: -157.963191 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.228 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -566.459477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.459477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689199 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.088 local terms energy: -149.082552 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -567.087943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527561 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -155.243469 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -474.010880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593902 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.079 local terms energy: -116.181271 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -487.442304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352169 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.202 local terms energy: -127.680664 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -619.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.971985 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.000 local terms energy: -172.664608 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -53.473 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -603.578683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080270 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.002 local terms energy: -164.746752 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.652070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710670 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.004 local terms energy: -157.336244 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.817458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152992 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -150.334583 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -579.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763297 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.042 local terms energy: -146.859420 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -590.123475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560091 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.007 local terms energy: -160.243610 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.810 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.218149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649115 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.631050 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -569.537242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045529 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.285 local terms energy: -154.256756 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.919 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -486.534821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.534821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971651 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.091 local terms energy: -127.159619 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 1.437 (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: 191 Temperature: 1.350000 Total energy: -464.566037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687858 (E_RNA) where: Base-Base interactions energy: -351.547 where: short stacking energy: -126.113 Base-Backbone interact. energy: 0.593 local terms energy: -116.733689 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.611961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696448 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -171.831602 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.512877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680369 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.594478 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.671 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -607.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021031 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.252 local terms energy: -169.317207 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.276 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -589.367262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548441 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.356547 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.761598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942457 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.002 local terms energy: -148.973509 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -584.435322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525415 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.172 local terms energy: -163.561025 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -567.979387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467784 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -158.598 Base-Backbone interact. energy: 0.122 local terms energy: -148.277785 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -47.204 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -554.852745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085854 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.093 local terms energy: -145.118627 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -481.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049415 (E_RNA) where: Base-Base interactions energy: -360.028 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.054 local terms energy: -126.968373 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 5.845 (S_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: 192 Temperature: 1.350000 Total energy: -469.245295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.245295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799537 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.309 local terms energy: -116.348182 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.731239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047443 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.002 local terms energy: -159.801859 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -614.897228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.182629 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.293 local terms energy: -174.163074 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -603.940087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174165 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.223297 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.760 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -586.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559380 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -154.197515 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.117296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548545 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.010 local terms energy: -150.654653 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -565.167201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396525 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.030 local terms energy: -150.732749 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -49.343 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -556.382841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523242 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.027 local terms energy: -147.113925 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -561.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203020 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -142.688718 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.373971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.373971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.471814 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.030 local terms energy: -136.934157 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 3.098 (S_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: 193 Temperature: 1.350000 Total energy: -483.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214108 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.213 local terms energy: -120.034168 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749655 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.000 local terms energy: -174.882607 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -600.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235273 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.590 local terms energy: -163.888664 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -602.060877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100136 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.122 local terms energy: -160.211045 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.329 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.420568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563050 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.002 local terms energy: -158.682796 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -579.599634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029588 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.066 local terms energy: -154.279638 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -562.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604996 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.002 local terms energy: -150.322661 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -559.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139023 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.005 local terms energy: -135.683375 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -559.625829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209304 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.042 local terms energy: -149.545712 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -502.060674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230385 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -135.998 Base-Backbone interact. energy: 0.351 local terms energy: -133.379694 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -471.620646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.280878 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -131.707 Base-Backbone interact. energy: 2.584 local terms energy: -127.468969 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.083412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.236038 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.000 local terms energy: -165.454941 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.660 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.556021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556021 (E_RNA) where: Base-Base interactions energy: -450.687 where: short stacking energy: -171.974 Base-Backbone interact. energy: 0.320 local terms energy: -154.189453 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.796 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687153 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.571 local terms energy: -159.399260 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -600.502600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583374 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.088 local terms energy: -151.553478 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.533100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733309 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.000 local terms energy: -168.279534 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -567.963285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197936 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -162.576 Base-Backbone interact. energy: 0.255 local terms energy: -141.481634 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -573.382691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570767 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.109 local terms energy: -147.268596 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -563.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464288 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.008 local terms energy: -142.029460 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.492 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -490.365420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.214073 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -140.673 Base-Backbone interact. energy: 2.206 local terms energy: -129.844876 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -476.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.834755 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -137.286 Base-Backbone interact. energy: 1.038 local terms energy: -123.142095 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.809 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.833194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240066 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -167.255680 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.868974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914802 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -166.392385 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -596.056018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101303 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.156 local terms energy: -149.698021 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -578.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794051 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.023921 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.652 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.522105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970899 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -168.060 Base-Backbone interact. energy: 0.642 local terms energy: -159.380904 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -582.912563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144654 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.059 local terms energy: -150.185015 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -567.570507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888484 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.042 local terms energy: -145.356701 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -559.695436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059827 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.074 local terms energy: -155.668597 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -470.288265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.288265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.734683 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -125.624 Base-Backbone interact. energy: -1.677 local terms energy: -128.213211 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 1.446 (S_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: 196 Temperature: 1.350000 Total energy: -494.161413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881710 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.435 local terms energy: -129.185269 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.123426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238208 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.639965 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -611.189541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417249 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.571459 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -596.651718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733418 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.001 local terms energy: -156.380071 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.235693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561499 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.140 local terms energy: -156.819051 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.033 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -578.725011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776715 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.005 local terms energy: -152.491578 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -577.131951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314505 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.013 local terms energy: -154.080502 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -570.026049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514777 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.008 local terms energy: -143.676925 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -549.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822200 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.590 local terms energy: -144.527213 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -45.467 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -448.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216556 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -119.750 Base-Backbone interact. energy: 0.652 local terms energy: -127.184922 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -485.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.991774 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.742 local terms energy: -120.549060 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.168413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281320 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.003 local terms energy: -158.575863 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.263 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: 198 Temperature: 0.950000 Total energy: -605.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041900 (E_RNA) where: Base-Base interactions energy: -441.209 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.043 local terms energy: -164.789140 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -601.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647523 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.000 local terms energy: -165.423833 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.793701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358609 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.002 local terms energy: -159.562817 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.959 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -583.287459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295952 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.002 local terms energy: -146.891704 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -570.365839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805789 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.016 local terms energy: -151.560203 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.624022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947792 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -139.860239 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -557.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454782 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.002 local terms energy: -147.080052 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -485.880757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.880757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063326 (E_RNA) where: Base-Base interactions energy: -362.618 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.504 local terms energy: -125.950022 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -445.091476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.091476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973242 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -124.879 Base-Backbone interact. energy: 3.111 local terms energy: -121.311793 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.865146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077853 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.004 local terms energy: -172.615334 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -608.163583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279694 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.108532 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -599.673257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971184 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.293 local terms energy: -160.820539 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -598.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649871 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.012 local terms energy: -159.389300 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.703 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -599.408835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705263 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.543966 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.763252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304608 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -168.849 Base-Backbone interact. energy: 0.065 local terms energy: -139.418398 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -580.254885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082457 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.009 local terms energy: -161.277282 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.442 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -554.443988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582430 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.002 local terms energy: -130.280542 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -494.333914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215895 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -128.851 Base-Backbone interact. energy: 3.780 local terms energy: -126.929702 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -486.081165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889510 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -137.059 Base-Backbone interact. energy: 1.612 local terms energy: -135.490675 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -40.671 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.828987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931789 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.003 local terms energy: -172.636779 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.951947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202628 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.044 local terms energy: -157.044355 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415367 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -171.670249 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.708448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776262 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.010 local terms energy: -159.066136 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -594.061068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265099 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.937071 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -579.186453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681906 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -167.954 Base-Backbone interact. energy: 0.150 local terms energy: -150.227354 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.978 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -564.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394578 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.001 local terms energy: -153.246049 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -563.452693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771165 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.005 local terms energy: -140.208013 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -509.001041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.604246 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.718 local terms energy: -143.733324 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 5.603 (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: 200 Temperature: 1.350000 Total energy: -484.089419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215624 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -130.252 Base-Backbone interact. energy: 2.266 local terms energy: -128.814996 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -606.495135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970061 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.003 local terms energy: -170.110711 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.173 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.334820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780377 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.282 local terms energy: -162.554703 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.690329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158815 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.235 local terms energy: -167.678186 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.023 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -596.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627106 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.008 local terms energy: -162.458247 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183439 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.006 local terms energy: -153.482446 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -571.113459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197160 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.003 local terms energy: -150.435699 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.431 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -571.648700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809607 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -143.727170 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -576.137799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411453 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -152.753393 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -495.848328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.848328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.636252 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -132.769 Base-Backbone interact. energy: -1.198 local terms energy: -128.246073 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -513.165848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927117 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -139.888 Base-Backbone interact. energy: 2.338 local terms energy: -134.377502 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.141046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180941 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.001 local terms energy: -162.112241 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -607.977133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314582 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.003 local terms energy: -165.163193 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -601.802976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136247 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -164.036755 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -588.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417023 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.002 local terms energy: -158.479507 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.938 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -573.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284501 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.004 local terms energy: -152.239217 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -584.247555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.607239 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.122 local terms energy: -151.799466 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -579.231067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539459 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -149.767197 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -559.838005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221889 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.090071 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.891 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -515.271418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023195 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -144.641 Base-Backbone interact. energy: 4.834 local terms energy: -133.368573 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -490.477984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.004236 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.948 local terms energy: -118.569278 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -39.569 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.180985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462149 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.448938 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.168958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252989 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.011 local terms energy: -162.304385 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323581 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.007 local terms energy: -164.292318 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.613 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -585.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.690483 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.172 local terms energy: -154.252640 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502598 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -148.712647 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -577.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291116 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.044 local terms energy: -146.110123 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -569.751992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121004 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -149.759082 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.721 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -563.204788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801364 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -148.984720 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -519.733835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086441 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -149.514 Base-Backbone interact. energy: 3.362 local terms energy: -131.437763 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -466.173988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.260415 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.475 local terms energy: -110.638154 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.829592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013949 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.292 local terms energy: -166.094347 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.276 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -605.760690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938511 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.002 local terms energy: -172.511479 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573123 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.132158 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -584.398236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709106 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -158.582 Base-Backbone interact. energy: 0.165 local terms energy: -158.175138 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.068171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277565 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.942757 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -572.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014949 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -144.475281 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -576.049519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558294 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.005 local terms energy: -149.130296 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.803 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -564.234824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470093 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.579 local terms energy: -151.918746 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -503.725075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808371 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.021 local terms energy: -121.460567 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -461.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.330621 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.170 local terms energy: -109.385239 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -36.773 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445609 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.524853 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -602.363907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579382 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.891494 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -602.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445516 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.042 local terms energy: -162.539653 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.089 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: 205 Temperature: 1.050000 Total energy: -584.687149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963388 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.002 local terms energy: -159.546085 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -573.702140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869505 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.015 local terms energy: -139.109611 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.716810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204587 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.779986 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -573.523045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630947 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -149.584262 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.068709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.068709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455798 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.511 local terms energy: -123.404007 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -36.218 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -569.031188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.031188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370514 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.001 local terms energy: -144.686880 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.160 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: 205 Temperature: 1.350000 Total energy: -470.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464777 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -135.796 Base-Backbone interact. energy: 9.024 local terms energy: -115.605462 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 3.254 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.530740 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.000 local terms energy: -173.908373 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.026670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362574 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.006 local terms energy: -160.240566 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.354 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319887 (E_RNA) where: Base-Base interactions energy: -445.386 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.000 local terms energy: -150.933034 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.859 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -590.736246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340160 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -153.613848 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.003 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -577.122179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481045 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.048 local terms energy: -147.251643 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.940 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -569.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905300 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -148.919221 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -535.352721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567063 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -148.369 Base-Backbone interact. energy: 3.689 local terms energy: -132.629519 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.519003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248028 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.003 local terms energy: -159.753727 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.987 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -559.557727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736074 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -131.700802 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -495.237994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.237994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182086 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.129 local terms energy: -139.173957 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 2.944 (S_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: 207 Temperature: 0.900000 Total energy: -613.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968780 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -172.815448 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.257 (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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -599.677180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895800 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.980279 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.298 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -583.701144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012873 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -153.492288 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -590.746046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071256 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.002 local terms energy: -163.270895 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -577.425141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701606 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.002 local terms energy: -156.743374 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.299484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777819 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.296 local terms energy: -143.574504 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -538.612832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134345 (E_RNA) where: Base-Base interactions energy: -394.630 where: short stacking energy: -151.731 Base-Backbone interact. energy: 2.419 local terms energy: -146.923788 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -567.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419974 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.000 local terms energy: -140.114732 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.752 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -556.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200994 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.575 local terms energy: -141.569333 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -487.273870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.273870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703070 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.362 local terms energy: -129.146614 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.400523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571972 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.042 local terms energy: -170.090749 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.432 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.286966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330374 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.122 local terms energy: -164.045556 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.437739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784381 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.016 local terms energy: -162.432056 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -577.229881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413331 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -160.769 Base-Backbone interact. energy: 0.290 local terms energy: -150.522208 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.824664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129605 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.001 local terms energy: -150.956856 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.674 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -575.370415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568246 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.005 local terms energy: -150.228100 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -577.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100942 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.042 local terms energy: -150.782532 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.196 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -519.973240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.678727 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.102 local terms energy: -143.095181 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -40.197 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -568.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758858 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.015 local terms energy: -142.862380 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -482.801070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.801070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.393632 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -132.305 Base-Backbone interact. energy: 0.192 local terms energy: -120.469656 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.467 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.157199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294103 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -163.482133 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.831 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -613.765892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.765892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.930091 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.000 local terms energy: -169.687458 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.966 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -596.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265800 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.000 local terms energy: -151.740136 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.094 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.858669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396240 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.281 local terms energy: -159.665674 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.395 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.919644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248790 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.289 local terms energy: -147.089076 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.905212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261864 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.042 local terms energy: -152.856217 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.516 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.484207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757143 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.044 local terms energy: -150.672510 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -558.065854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.065854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.333644 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -146.592711 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.502 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -502.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.339686 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -136.996 Base-Backbone interact. energy: 2.552 local terms energy: -128.890807 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -491.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.514128 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -137.951 Base-Backbone interact. energy: 2.089 local terms energy: -127.803465 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.512 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.306499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450880 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.046 local terms energy: -162.280924 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -608.854287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.854287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004094 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.001 local terms energy: -167.762011 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.148292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634271 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.004 local terms energy: -158.273011 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.755 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -592.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063227 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.006 local terms energy: -159.706945 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -586.517839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304887 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.332 local terms energy: -157.370028 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -584.664026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037048 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.008 local terms energy: -151.182530 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.417027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878216 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.001 local terms energy: -152.455026 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -559.715729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011945 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.003 local terms energy: -139.895360 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -500.933607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.949332 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -142.015 Base-Backbone interact. energy: 1.311 local terms energy: -133.669940 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -466.128731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.978856 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.077 local terms energy: -117.736315 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -611.534319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990716 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.002 local terms energy: -168.517826 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -607.272939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417131 (E_RNA) where: Base-Base interactions energy: -451.911 where: short stacking energy: -171.702 Base-Backbone interact. energy: 0.498 local terms energy: -156.004375 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.405 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: 211 Temperature: 1.000000 Total energy: -588.725604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804219 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.005 local terms energy: -148.415181 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.895041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989132 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -172.870 Base-Backbone interact. energy: -0.002 local terms energy: -149.818582 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -581.733344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079176 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.009 local terms energy: -156.981926 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -582.638126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929046 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -166.773 Base-Backbone interact. energy: 0.768 local terms energy: -157.719787 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -51.870 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -572.646894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328306 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.003 local terms energy: -150.233041 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923152 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.045 local terms energy: -146.141923 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -515.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052622 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.666 local terms energy: -130.366665 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.857 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: 211 Temperature: 1.350000 Total energy: -466.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.165830 (E_RNA) where: Base-Base interactions energy: -354.705 where: short stacking energy: -125.386 Base-Backbone interact. energy: 0.916 local terms energy: -113.376599 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -615.075429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.098920 (E_RNA) where: Base-Base interactions energy: -449.136 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.165 local terms energy: -165.798315 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -615.270362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.372055 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.000 local terms energy: -165.532903 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476826 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.000 local terms energy: -163.005716 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -591.251862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364622 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.153265 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.403 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: 212 Temperature: 1.100000 Total energy: -583.368818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643741 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.004 local terms energy: -153.602211 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.854 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: 212 Temperature: 1.150000 Total energy: -567.268168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688993 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.035 local terms energy: -141.578590 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -570.090135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374625 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.163172 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -555.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023737 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.004 local terms energy: -140.903198 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -507.213686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.213686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739524 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.701 local terms energy: -133.689569 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -485.719886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022700 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.268 local terms energy: -127.802760 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 1.303 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -613.589286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.589286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765646 (E_RNA) where: Base-Base interactions energy: -451.035 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.004 local terms energy: -162.726429 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.773 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.008954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333907 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.000 local terms energy: -160.315780 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -601.617692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706333 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.000 local terms energy: -161.342773 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.340574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652814 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.286 local terms energy: -154.433412 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965164 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.002 local terms energy: -153.478176 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.358 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: 213 Temperature: 1.150000 Total energy: -579.399896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526810 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.000 local terms energy: -149.735587 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -47.650 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -553.392706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.717957 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -153.175 Base-Backbone interact. energy: 0.581 local terms energy: -138.898837 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -554.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462804 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.002 local terms energy: -151.462239 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -504.333786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315829 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.268 local terms energy: -142.871942 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -497.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971973 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -142.201 Base-Backbone interact. energy: 0.225 local terms energy: -117.271462 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.478508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750340 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.043 local terms energy: -164.967863 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -606.206606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.477717 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.044 local terms energy: -162.889309 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.954 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.135668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321983 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.010 local terms energy: -155.403698 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.323 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -573.893429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141567 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.001 local terms energy: -147.309037 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -588.465845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093886 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.004 local terms energy: -151.303304 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -578.309521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881891 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.088 local terms energy: -154.553455 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -560.143853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465952 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.294 local terms energy: -142.282573 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -547.313199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510511 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -157.537 Base-Backbone interact. energy: 0.611 local terms energy: -139.561088 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -493.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311745 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -135.199 Base-Backbone interact. energy: 0.480 local terms energy: -134.815812 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -497.666386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045322 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -141.967 Base-Backbone interact. energy: 0.393 local terms energy: -126.455635 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.130025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.273978 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.003 local terms energy: -157.332511 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.667748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173129 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.163 local terms energy: -161.920320 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.684064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894959 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.158 local terms energy: -161.004150 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588766 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.835388 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -571.951487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330652 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.006 local terms energy: -148.539883 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -568.503941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846138 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.528 local terms energy: -144.285097 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.934 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -571.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.705618 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.610 local terms energy: -160.073224 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -552.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656870 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.636 local terms energy: -144.148762 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -495.693078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529133 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.377 local terms energy: -135.531373 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -498.895036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805033 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.503 local terms energy: -124.290046 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.319361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.581587 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.002 local terms energy: -166.377438 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.782 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -607.504415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574210 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.291 local terms energy: -158.778930 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.152 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.659244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107663 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.124 local terms energy: -157.832607 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.043 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -591.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060550 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.988686 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -51.344 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.608521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848942 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.004242 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -582.410081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623352 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.001 local terms energy: -145.840156 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -574.777178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007729 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.611853 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.854091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236910 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -161.063 Base-Backbone interact. energy: 1.051 local terms energy: -134.995458 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.748161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.954645 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -134.767 Base-Backbone interact. energy: 2.460 local terms energy: -125.507092 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -491.030032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.775686 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.198 local terms energy: -121.319476 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.400305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452068 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.662482 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.892 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -604.968924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.212423 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -163.351357 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.770 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.104498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375576 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.208 local terms energy: -159.361624 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -592.776082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195639 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.894146 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.556443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216895 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.003 local terms energy: -160.204474 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326349 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.123 local terms energy: -151.137273 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -574.196793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524196 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.009 local terms energy: -153.254350 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -549.907581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117572 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -154.161 Base-Backbone interact. energy: 0.628 local terms energy: -143.471657 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -44.765 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -502.804263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484537 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.306 local terms energy: -130.145460 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -467.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.321337 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -135.581 Base-Backbone interact. energy: 0.950 local terms energy: -109.145562 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.928968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090055 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.018 local terms energy: -161.944653 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.685 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.474988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.474988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600368 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.004 local terms energy: -156.504510 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -606.693817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949484 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.000 local terms energy: -168.222344 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.178 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -590.355267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506119 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.165808 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.163 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -587.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766856 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -158.063206 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -574.897541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251167 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -144.293055 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.459 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -562.268346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509448 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.103 local terms energy: -140.284614 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -570.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348982 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.001 local terms energy: -150.221871 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.129 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -491.964275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.964275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945545 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -137.393 Base-Backbone interact. energy: 8.724 local terms energy: -138.748505 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.951017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011249 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -136.908 Base-Backbone interact. energy: 2.645 local terms energy: -132.142146 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 3.060 (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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561129 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.016 local terms energy: -159.999744 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -608.226555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272722 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.422133 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.439701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488350 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -153.204510 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.329031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604122 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.003 local terms energy: -148.475307 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -581.359728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512024 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.120 local terms energy: -154.459086 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -577.901661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150953 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -163.529 Base-Backbone interact. energy: 0.089 local terms energy: -152.737217 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -575.101762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328591 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.044 local terms energy: -137.999829 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.295 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: 219 Temperature: 1.250000 Total energy: -563.322710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088143 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.009 local terms energy: -146.229313 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -514.633724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.633724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.793248 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.045 local terms energy: -132.506243 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.600 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -476.156440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171221 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -135.813 Base-Backbone interact. energy: 1.679 local terms energy: -119.350595 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.790734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.790734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262469 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.003 local terms energy: -170.369978 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.506 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.607783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816144 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.007 local terms energy: -157.986511 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.622 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -593.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157803 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.032 local terms energy: -160.038809 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.606908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337668 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.241 local terms energy: -157.821113 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -589.058994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.058994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172757 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.044 local terms energy: -161.792321 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -573.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840364 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.294 local terms energy: -147.539037 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -568.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642419 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.001 local terms energy: -144.411553 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -563.210768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478691 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.006 local terms energy: -143.728438 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.860 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -492.796384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.796384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.523965 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -137.589 Base-Backbone interact. energy: 0.566 local terms energy: -123.904494 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -492.305477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507239 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.208 local terms energy: -131.170489 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -616.607469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.607469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.668956 (E_RNA) where: Base-Base interactions energy: -446.789 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.001 local terms energy: -169.878867 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.900820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076094 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.070752 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.994 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.272472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372213 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.134 local terms energy: -158.814870 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -580.748365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996204 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.005 local terms energy: -149.208400 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.101 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: 221 Temperature: 1.100000 Total energy: -579.240378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387934 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.002 local terms energy: -149.020013 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.565 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425987 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.002 local terms energy: -143.264786 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -569.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660238 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.004 local terms energy: -143.573750 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -574.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469270 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.001 local terms energy: -144.156836 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -485.462883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.462883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725570 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.478 local terms energy: -127.731858 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -515.332322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.659993 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -138.566 Base-Backbone interact. energy: 6.984 local terms energy: -138.373423 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -41.214 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.753955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926904 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -169.351110 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835909 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -173.902549 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.429 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -596.161645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285334 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.003 local terms energy: -168.417973 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.765108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020701 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.000 local terms energy: -151.826738 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.482 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -593.817704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131832 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.350417 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -586.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922639 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.298 local terms energy: -159.254018 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -572.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617414 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -168.544 Base-Backbone interact. energy: 2.135 local terms energy: -141.288403 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -574.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606709 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.006 local terms energy: -158.625174 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -533.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539348 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.265 local terms energy: -135.204261 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -472.547467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049274 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.202 local terms energy: -111.693268 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.326293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417497 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.656336 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.594 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: 223 Temperature: 0.950000 Total energy: -601.731665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917838 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.003 local terms energy: -166.816182 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.752 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984134 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.002 local terms energy: -150.978107 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618089 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.000 local terms energy: -152.678458 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107868 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.003 local terms energy: -150.764506 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -567.800630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022912 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.028 local terms energy: -148.175569 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -580.554777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805296 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -147.562945 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.398 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -563.723856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893787 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.125 local terms energy: -141.798991 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -49.495 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -531.539324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222929 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -146.254 Base-Backbone interact. energy: 0.318 local terms energy: -144.532529 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -39.182 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: 223 Temperature: 1.350000 Total energy: -484.327947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172759 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -129.978 Base-Backbone interact. energy: 0.999 local terms energy: -129.541153 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.605604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184661 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.415 local terms energy: -160.196681 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.988 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546091 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -170.223 Base-Backbone interact. energy: 0.745 local terms energy: -161.069575 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.222 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: 224 Temperature: 1.000000 Total energy: -597.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974443 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.003 local terms energy: -168.824360 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.377 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -593.496752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746049 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.949408 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -579.007710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273806 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -160.588 Base-Backbone interact. energy: 0.250 local terms energy: -155.220815 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129256 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.004 local terms energy: -145.372401 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.456 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -563.277755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.277755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584885 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -137.694368 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -561.040731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371726 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.000 local terms energy: -146.016682 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -486.252208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.252208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.996962 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -128.960 Base-Backbone interact. energy: 0.105 local terms energy: -122.283683 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -515.402956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.402956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094211 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -150.760 Base-Backbone interact. energy: 5.368 local terms energy: -121.391897 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.901 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -602.092477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474302 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.283 local terms energy: -158.229033 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.169384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366785 (E_RNA) where: Base-Base interactions energy: -448.608 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -156.757910 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.417972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557415 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.002 local terms energy: -152.621140 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -582.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607538 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.012 local terms energy: -149.272502 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -592.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.806533 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.001 local terms energy: -150.986737 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.813 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: 225 Temperature: 1.150000 Total energy: -567.002647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200118 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -137.849923 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -569.825027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906874 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.124 local terms energy: -153.974292 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -51.968 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -549.657208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.657208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809134 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.004 local terms energy: -137.293792 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.669183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555130 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.143 local terms energy: -119.962659 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.459 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -509.536580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.904409 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -136.737 Base-Backbone interact. energy: 0.151 local terms energy: -132.017633 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.892183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136677 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -161.049 Base-Backbone interact. energy: 0.211 local terms energy: -164.317771 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.058223 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.157 local terms energy: -159.230901 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -52.526 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: 226 Temperature: 1.000000 Total energy: -596.004549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208396 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.002 local terms energy: -157.797367 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -604.201900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363514 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.004 local terms energy: -165.581665 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.674816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122010 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.157 local terms energy: -154.370700 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -561.516783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040135 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.215 local terms energy: -140.047611 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -569.125645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389360 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -145.327204 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.066 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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -566.252480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582888 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.007 local terms energy: -152.494372 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -52.215 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -517.286584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067319 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.227 local terms energy: -137.137366 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -40.569 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.003301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152846 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -131.651 Base-Backbone interact. energy: 0.643 local terms energy: -122.616944 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -614.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808698 (E_RNA) where: Base-Base interactions energy: -457.328 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.002 local terms energy: -157.479252 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -603.953713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246357 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.003 local terms energy: -167.791166 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.110 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -590.119473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415793 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.001 local terms energy: -160.249916 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.812026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552271 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -164.140720 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -587.852350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281885 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.063 local terms energy: -163.791742 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -578.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223189 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.002 local terms energy: -159.161668 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -572.058074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429400 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.005 local terms energy: -152.964066 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -568.579473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993747 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.001 local terms energy: -144.483580 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -526.025261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769175 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.030 local terms energy: -140.686539 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -487.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127060 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -131.416 Base-Backbone interact. energy: 0.748 local terms energy: -135.895269 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -36.456 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.671300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754932 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.239 local terms energy: -162.328889 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -598.535623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.535623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097664 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.005 local terms energy: -162.982152 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.423 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945859 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.000 local terms energy: -160.911423 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -582.408959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863680 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.941169 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -582.417738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590391 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -145.898986 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.165 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: 228 Temperature: 1.150000 Total energy: -573.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273090 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -163.834 Base-Backbone interact. energy: 0.165 local terms energy: -146.174591 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -581.753493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130097 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -165.432 Base-Backbone interact. energy: 0.156 local terms energy: -156.130749 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.307 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -566.139824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246254 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -159.474 Base-Backbone interact. energy: 0.628 local terms energy: -149.667565 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -532.407995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763913 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.047 local terms energy: -135.087846 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.356 (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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -484.096280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.096280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215697 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.291 local terms energy: -124.099181 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -605.772516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844499 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.001 local terms energy: -155.399476 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.722 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.719037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946745 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.002 local terms energy: -168.515526 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -595.327637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594861 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.674 local terms energy: -158.201404 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -584.892605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960848 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.001 local terms energy: -146.363589 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -589.624248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851817 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.013 local terms energy: -157.446767 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.728285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289650 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.003 local terms energy: -160.797238 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -564.687811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772584 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.050 local terms energy: -146.403037 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -553.619428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911573 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -159.393 Base-Backbone interact. energy: 0.145 local terms energy: -137.748182 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.908 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -557.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093822 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -160.378 Base-Backbone interact. energy: 0.948 local terms energy: -138.944614 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -480.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276592 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.228 local terms energy: -115.169972 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 1.507 (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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.194089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350229 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.001 local terms energy: -167.585170 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.293 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.970616 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.505 local terms energy: -165.363572 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.840 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -601.420465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561815 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.122 local terms energy: -161.463620 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.421917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656383 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.023 local terms energy: -160.480535 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.290 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -581.647689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988562 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.043 local terms energy: -151.591995 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.325520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733385 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.027 local terms energy: -148.287616 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -555.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792043 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.222 local terms energy: -148.349658 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -565.178308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474431 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.004 local terms energy: -147.238819 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -48.673 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -560.356666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.822237 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.005 local terms energy: -151.198050 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -478.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.298954 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -130.663 Base-Backbone interact. energy: 0.628 local terms energy: -125.340199 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -36.731 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.380814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560230 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.786301 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -606.456517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572942 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.002 local terms energy: -160.201773 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -603.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526755 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -163.284448 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -596.650301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780798 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.123 local terms energy: -154.007273 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -590.706740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038923 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -164.454 Base-Backbone interact. energy: 0.824 local terms energy: -157.088477 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.623936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887714 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.019 local terms energy: -138.966280 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -568.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747384 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.225851 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.025 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -569.871022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987483 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.058 local terms energy: -151.343244 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.010 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -560.145370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653073 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.002 local terms energy: -140.557191 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.288 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -483.336799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917169 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -128.141 Base-Backbone interact. energy: 3.150 local terms energy: -135.109358 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -616.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.792160 (E_RNA) where: Base-Base interactions energy: -450.558 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.281 local terms energy: -165.953319 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.081821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093153 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.003 local terms energy: -165.374409 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -592.453495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566387 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.004 local terms energy: -157.335464 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.323 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: 232 Temperature: 1.050000 Total energy: -593.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.310964 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -172.156 Base-Backbone interact. energy: 0.667 local terms energy: -159.834679 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -580.245776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337808 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.004 local terms energy: -148.658365 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -49.868 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -584.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911008 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.123 local terms energy: -151.642944 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -573.973138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185300 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.569380 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -569.576232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010280 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.001 local terms energy: -145.005209 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.928 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -560.281448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509276 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.003 local terms energy: -141.293614 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -482.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163330 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -139.888 Base-Backbone interact. energy: 4.176 local terms energy: -137.711732 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379283 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.166 local terms energy: -163.200950 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.445 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: 233 Temperature: 0.950000 Total energy: -603.352696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500629 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -165.918142 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.312 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: 233 Temperature: 1.000000 Total energy: -600.610567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945439 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.367 local terms energy: -162.106386 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.064 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -597.829658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035449 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.001 local terms energy: -160.607360 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -587.454515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730559 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.008 local terms energy: -158.355934 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -571.725382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019964 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.001 local terms energy: -143.969671 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.430 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -576.435793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701391 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -160.850843 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.266 (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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -562.124088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369848 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.002 local terms energy: -148.954121 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -559.489675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796319 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.001 local terms energy: -149.427886 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -488.747653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341632 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.351 local terms energy: -124.983207 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.780440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870910 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.535729 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -600.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489760 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.007 local terms energy: -165.668461 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -589.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735878 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -151.250129 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -582.021960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335549 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.243 local terms energy: -155.761799 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.686 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: 234 Temperature: 1.100000 Total energy: -578.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115715 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.002 local terms energy: -150.639696 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -49.810 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: 234 Temperature: 1.150000 Total energy: -573.338721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508905 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.002 local terms energy: -148.944959 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -49.781 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.549226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733231 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.572441 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.036 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -564.159884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236138 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.005 local terms energy: -144.636930 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.221 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -552.478022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772612 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.002 local terms energy: -131.839339 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -485.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529428 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.440 local terms energy: -125.684082 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.900871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.900871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275062 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.291 local terms energy: -168.917399 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.242 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -595.862418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965564 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.001 local terms energy: -162.123299 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671935 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.000 local terms energy: -161.947456 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -591.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998259 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.041 local terms energy: -154.447834 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -578.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345690 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.002 local terms energy: -151.399677 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -584.702556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134859 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.009379 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -576.883602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280832 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.002 local terms energy: -155.264473 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -561.801838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093336 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.001 local terms energy: -140.866859 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -553.655797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.243035 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.038 local terms energy: -149.954165 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.288 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: 235 Temperature: 1.350000 Total energy: -485.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282760 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.400 local terms energy: -122.861854 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -615.088693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.088693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306581 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.122 local terms energy: -170.087464 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -611.175685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.175685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211619 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.004 local terms energy: -173.054020 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102292 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.239 local terms energy: -152.671803 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -47.216 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.974109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165933 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.886408 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.440 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.562627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857138 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.005 local terms energy: -163.958163 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -582.975874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122218 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.005 local terms energy: -151.372050 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.360816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575442 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.001 local terms energy: -150.679470 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.384 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -564.123564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580037 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.001 local terms energy: -148.135325 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -50.346 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -553.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470821 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.002 local terms energy: -132.253322 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.756 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -487.786778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.786778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689656 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -134.564 Base-Backbone interact. energy: 1.019 local terms energy: -140.197235 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 2.903 (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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.650876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737090 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -165.388441 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120990 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.042 local terms energy: -161.849197 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.503 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -607.109094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262966 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.003 local terms energy: -166.868978 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436592 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.000 local terms energy: -152.622335 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.944 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.709624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906047 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.004 local terms energy: -161.143912 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -578.305603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578783 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.002 local terms energy: -157.258178 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.114155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463908 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.003 local terms energy: -144.193727 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -561.347120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881876 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.003 local terms energy: -141.537598 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -51.347 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -555.727835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080957 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.667952 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.353 (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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -468.140299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.140299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.999636 (E_RNA) where: Base-Base interactions energy: -343.442 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.478 local terms energy: -125.079786 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -34.411 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -618.244947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.420441 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.045 local terms energy: -173.243494 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -51.821 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -610.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656289 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.016 local terms energy: -174.416025 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.804596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117591 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -152.404427 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.237136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607462 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.003 local terms energy: -157.830762 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.805 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757031 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.290 local terms energy: -159.500718 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.525 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -569.360301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718545 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.039 local terms energy: -141.230115 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -579.416016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870324 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.045 local terms energy: -156.892493 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.210 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -563.463869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743002 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.123 local terms energy: -146.822314 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.544 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -482.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406540 (E_RNA) where: Base-Base interactions energy: -366.987 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.230 local terms energy: -118.189118 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -553.188975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947895 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.001 local terms energy: -146.185910 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.228 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033014 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.002 local terms energy: -163.693318 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.238 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -600.786383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231015 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.000 local terms energy: -167.991761 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -590.157977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503835 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.131 local terms energy: -158.820840 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -594.162067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329197 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.000 local terms energy: -154.664899 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.738 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -593.108250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438499 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.002 local terms energy: -166.286979 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -585.631137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940603 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.041 local terms energy: -161.888853 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -562.681930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518858 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.023 local terms energy: -147.629108 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -49.724 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -497.054710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.771052 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.948 local terms energy: -118.784653 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -552.575468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653474 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.025 local terms energy: -146.268538 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -554.560021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829749 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -161.651 Base-Backbone interact. energy: 2.005 local terms energy: -140.245462 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.629 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.759161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915928 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.158 local terms energy: -161.977102 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -610.085299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398915 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.877413 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.537472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831491 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.730291 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -49.244 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -588.557137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915905 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.414 local terms energy: -164.579694 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.857476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139414 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.032 local terms energy: -154.985836 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.891 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.752957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880627 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.001 local terms energy: -146.390493 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -572.525168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049211 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -147.278272 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -485.025549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705841 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -138.412 Base-Backbone interact. energy: -1.034 local terms energy: -124.870544 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -547.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192867 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.123 local terms energy: -146.793443 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -552.619690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110165 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -159.480 Base-Backbone interact. energy: 1.800 local terms energy: -137.978531 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.390775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534044 (E_RNA) where: Base-Base interactions energy: -450.688 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.043 local terms energy: -160.803121 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.810 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -611.128534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148833 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.129937 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757129 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.000 local terms energy: -159.186493 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.951002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347040 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.005 local terms energy: -157.816239 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.976 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -577.025288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.025288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154658 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.122 local terms energy: -153.326077 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -567.485585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158647 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.000 local terms energy: -147.773151 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.576087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576335 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -138.297283 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -553.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866190 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.004 local terms energy: -142.618000 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -455.457846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.457846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746553 (E_RNA) where: Base-Base interactions energy: -337.277 where: short stacking energy: -112.056 Base-Backbone interact. energy: 3.260 local terms energy: -123.730089 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -545.596549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834061 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.005 local terms energy: -144.270443 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.279 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: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -618.409861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.409861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.631054 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.001 local terms energy: -175.321504 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -53.415 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.437231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502561 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.000 local terms energy: -158.981772 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.528113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039056 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.041 local terms energy: -164.341222 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.624436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892733 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.003 local terms energy: -158.315112 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -575.610139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928507 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.131 local terms energy: -140.866764 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -46.002 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: 242 Temperature: 1.150000 Total energy: -567.522444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940402 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.239 local terms energy: -147.273815 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -558.057127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836434 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.123 local terms energy: -151.489971 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -45.604 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -550.464629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222556 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.007 local terms energy: -149.745542 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.210 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -564.358288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917727 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.002 local terms energy: -149.562290 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.559 (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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -458.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261060 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -132.541 Base-Backbone interact. energy: 1.546 local terms energy: -121.402453 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 6.241 (S_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: 243 Temperature: 0.900000 Total energy: -608.715964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932239 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.122 local terms energy: -168.151108 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -594.383762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624676 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -153.197434 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.516 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: 243 Temperature: 1.000000 Total energy: -591.727773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994922 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.002 local terms energy: -160.933560 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -586.656703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772887 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.028 local terms energy: -156.867121 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.349 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -579.544171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058196 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.892012 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.168 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -577.332878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475749 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -148.859528 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.052 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.611584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801981 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.126 local terms energy: -133.926766 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.206 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -566.972429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309289 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.177 local terms energy: -157.163177 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -543.849016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240071 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.217 local terms energy: -149.242080 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -483.784023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189361 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -124.338 Base-Backbone interact. energy: 0.257 local terms energy: -125.586929 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179855 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.238 local terms energy: -166.497709 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.609 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: 244 Temperature: 0.950000 Total energy: -595.282283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433657 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.003 local terms energy: -158.546723 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.578646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755398 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -156.073244 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.391 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: 244 Temperature: 1.050000 Total energy: -574.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044719 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.000 local terms energy: -151.459976 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -582.323224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662094 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.043 local terms energy: -148.711229 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.596 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -576.010968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.334981 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.122 local terms energy: -153.619866 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.208348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.208348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242406 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.291 local terms energy: -149.010296 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -561.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955336 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.000 local terms energy: -145.347357 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -545.481639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179742 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.214 local terms energy: -139.307952 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.358 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: 244 Temperature: 1.350000 Total energy: -475.444963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.791009 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -126.667 Base-Backbone interact. energy: 2.365 local terms energy: -135.017011 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -609.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011819 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.008 local terms energy: -169.833295 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -607.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.587706 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.212 local terms energy: -162.136954 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378984 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.870531 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -577.093172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403997 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.182 local terms energy: -143.930472 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.540 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.487974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640427 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.000 local terms energy: -144.214425 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353088 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.004 local terms energy: -157.229886 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -561.464317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758523 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.329 local terms energy: -146.054621 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -50.696 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: 245 Temperature: 1.250000 Total energy: -570.315148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561367 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.001 local terms energy: -150.129984 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -554.864460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774221 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.254 local terms energy: -146.840921 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.277 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -478.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.015151 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.653 local terms energy: -117.204939 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -613.497355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.497355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620022 (E_RNA) where: Base-Base interactions energy: -452.649 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.000 local terms energy: -160.971088 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.100 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -608.410375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534967 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.000 local terms energy: -162.679893 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -592.619538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705887 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.185469 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.711 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: 246 Temperature: 1.050000 Total energy: -593.342090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576533 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -164.482981 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -590.860951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117235 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.002 local terms energy: -160.853358 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -575.411391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472082 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.005 local terms energy: -147.755032 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -564.020676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366116 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -159.236 Base-Backbone interact. energy: 0.089 local terms energy: -148.592153 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -565.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053380 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.004 local terms energy: -150.401466 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -556.740889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211225 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.015 local terms energy: -138.363597 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -49.070 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: 246 Temperature: 1.350000 Total energy: -476.190280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.190280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.842995 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -131.740 Base-Backbone interact. energy: 2.655 local terms energy: -133.018231 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866193 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.001 local terms energy: -159.944953 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.466 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.417820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762667 (E_RNA) where: Base-Base interactions energy: -445.961 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.395104 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -583.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727189 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.003 local terms energy: -152.740051 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -592.250892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537522 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.165 local terms energy: -164.373204 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -591.501516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955873 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.042 local terms energy: -151.722328 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.683800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942270 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.000 local terms energy: -152.360556 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.126877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236434 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.002 local terms energy: -148.008783 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -563.205466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.859193 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.004 local terms energy: -145.415621 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -552.895956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177307 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -154.870 Base-Backbone interact. energy: 0.138 local terms energy: -144.476355 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.481 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: 247 Temperature: 1.350000 Total energy: -476.484081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.484081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.557288 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.035 local terms energy: -108.063311 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 4.073 (S_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: 248 Temperature: 0.900000 Total energy: -617.101906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214269 (E_RNA) where: Base-Base interactions energy: -451.992 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.001 local terms energy: -165.292404 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.901167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290435 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.123 local terms energy: -158.299152 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -51.938 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -592.445816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544017 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -152.700811 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.168 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: 248 Temperature: 1.050000 Total energy: -582.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135578 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.280 local terms energy: -158.158165 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.480 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222419 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -152.354124 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.230510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.376549 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.009 local terms energy: -157.640579 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -575.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886074 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.616071 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.901 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -569.386075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.615820 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.181 local terms energy: -157.571343 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -557.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354926 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.044 local terms energy: -136.219867 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.093 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -476.407759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.407759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893686 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.545 local terms energy: -126.848731 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.854896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.854896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923707 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.249 local terms energy: -166.002129 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -53.146 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: 249 Temperature: 0.950000 Total energy: -607.370222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426992 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.001 local terms energy: -165.914162 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -609.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527980 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.123 local terms energy: -159.428634 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -585.052389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395216 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.000 local terms energy: -157.944580 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.650709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987788 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.811558 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -574.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815942 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.147403 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -584.761599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283111 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.001 local terms energy: -156.652001 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -550.129486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504452 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.030 local terms energy: -135.334306 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -555.521896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073387 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.589 local terms energy: -137.562725 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -487.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622913 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.782 local terms energy: -122.852387 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.895 (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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097152 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.003 local terms energy: -165.411194 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.516 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: 250 Temperature: 0.950000 Total energy: -603.368044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001942 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.003 local terms energy: -158.274872 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.960 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -588.311005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468158 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -155.314108 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.584 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: 250 Temperature: 1.050000 Total energy: -593.004527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134424 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.235727 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.900693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184175 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.156 local terms energy: -151.619874 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.044 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: 250 Temperature: 1.150000 Total energy: -563.882920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244227 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.042 local terms energy: -144.773796 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.993 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: 250 Temperature: 1.200000 Total energy: -570.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059421 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.006 local terms energy: -157.320342 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.480448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672976 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.011 local terms energy: -141.705596 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.074 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.733964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040329 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -155.509 Base-Backbone interact. energy: 2.230 local terms energy: -155.378068 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.717 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -472.348955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.625928 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -133.214 Base-Backbone interact. energy: 1.438 local terms energy: -115.666289 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751784 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.289 local terms energy: -162.835130 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -601.441177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602331 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.575 local terms energy: -164.080479 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -596.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710414 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -155.498593 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -585.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258857 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.003 local terms energy: -152.733667 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -589.633800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924266 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.001 local terms energy: -158.382505 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.460 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: 251 Temperature: 1.150000 Total energy: -576.196886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489647 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.051 local terms energy: -152.643158 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -558.329621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.329621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385041 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.002 local terms energy: -132.069834 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -570.206150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290199 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.004 local terms energy: -148.311221 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -568.875355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228873 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.002 local terms energy: -147.326317 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.430 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: 251 Temperature: 1.350000 Total energy: -472.284723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587130 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -127.282 Base-Backbone interact. energy: 4.568 local terms energy: -121.645462 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.817278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.907254 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.002 local terms energy: -168.865695 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.131923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299931 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.002 local terms energy: -157.448827 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.462503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703435 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.006 local terms energy: -153.672213 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -604.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131857 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.042 local terms energy: -157.805185 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.181304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.181304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767619 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.578 local terms energy: -155.782647 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -572.087814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555655 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -155.895 Base-Backbone interact. energy: 1.018 local terms energy: -154.622349 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.306 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: 252 Temperature: 1.200000 Total energy: -578.190222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465565 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.001 local terms energy: -152.087394 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -560.066550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512129 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.000 local terms energy: -141.801465 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -45.492 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -547.506886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.506886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126959 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.003 local terms energy: -136.943615 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -482.187550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.187550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.667246 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -128.841 Base-Backbone interact. energy: 4.263 local terms energy: -136.189318 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145886 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.289 local terms energy: -168.230517 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.395 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -604.563120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857226 (E_RNA) where: Base-Base interactions energy: -447.046 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.000 local terms energy: -157.810825 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -589.105623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502291 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.005 local terms energy: -155.261237 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.112 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -593.202375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612534 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.000 local terms energy: -161.816371 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.839 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -584.768436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407785 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -165.148040 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.265051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441374 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.016 local terms energy: -141.731564 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -50.180 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.571430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142761 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -165.678 Base-Backbone interact. energy: 0.607 local terms energy: -150.257543 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955828 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.011 local terms energy: -131.176338 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -565.746006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106392 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.002 local terms energy: -152.788214 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -482.808464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.808464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070225 (E_RNA) where: Base-Base interactions energy: -364.511 where: short stacking energy: -136.429 Base-Backbone interact. energy: 2.233 local terms energy: -121.792849 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 1.262 (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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -620.485219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.667749 (E_RNA) where: Base-Base interactions energy: -453.747 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.920059 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.268 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: 254 Temperature: 0.950000 Total energy: -605.508769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822147 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.253952 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -598.600555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009688 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.127 local terms energy: -158.060565 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.205929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339693 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.000 local terms energy: -160.456132 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.536 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -589.751179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064923 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.002 local terms energy: -164.585369 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.392461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725047 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.311 local terms energy: -154.723825 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -569.893498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989764 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.060 local terms energy: -148.456800 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -560.302198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429596 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.003 local terms energy: -130.932139 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -497.385896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.510680 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.913 local terms energy: -120.131772 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -536.291799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752103 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.001 local terms energy: -133.686940 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.918806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222138 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.126 local terms energy: -165.987647 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -600.971916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327715 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -164.200869 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -588.132587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240329 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.002 local terms energy: -152.782193 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264694 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.001 local terms energy: -148.281974 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.663 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -592.846204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243072 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.123 local terms energy: -155.305163 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.422 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -577.396347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016948 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -149.592225 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -551.459806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635104 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.416 local terms energy: -142.958026 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -555.544400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026548 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.107 local terms energy: -138.589954 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -492.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831125 (E_RNA) where: Base-Base interactions energy: -365.219 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.060 local terms energy: -128.551552 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -523.880589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928901 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.212 local terms energy: -123.858862 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -613.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.234004 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.290 local terms energy: -171.408012 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -607.972176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.299512 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.297 local terms energy: -165.771382 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -590.759865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773976 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.788120 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -588.971292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350984 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.243 local terms energy: -160.860903 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -588.024149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839567 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -156.411812 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.382 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -594.807695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899857 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.000 local terms energy: -158.172551 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -580.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403510 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.216 local terms energy: -156.476570 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.326 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -566.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181690 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -146.008985 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -559.576439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683677 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.002 local terms energy: -150.681078 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.096 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -489.155689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.833559 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -134.682 Base-Backbone interact. energy: 3.960 local terms energy: -115.140605 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -615.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392498 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.001 local terms energy: -171.399974 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -52.351 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.323873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540730 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.003 local terms energy: -160.133018 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -590.870063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245863 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.001 local terms energy: -162.836003 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -594.345123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426852 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.290 local terms energy: -152.321191 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.068 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -594.329616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672275 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.002 local terms energy: -162.949779 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.763 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -581.375941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627197 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.239 local terms energy: -151.287631 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -575.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356677 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.444412 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -564.427264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742630 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.002 local terms energy: -142.533361 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -558.808577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451179 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.177 local terms energy: -153.190350 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -491.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.897913 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -141.119 Base-Backbone interact. energy: 1.669 local terms energy: -136.072569 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 4.164 (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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -611.078436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222274 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.242 local terms energy: -162.909184 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.153648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308939 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.006 local terms energy: -168.014044 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -602.261608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580721 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.002 local terms energy: -166.414418 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.151521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332311 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.001 local terms energy: -146.783993 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -596.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900611 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.511155 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -577.672471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.954247 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.002 local terms energy: -155.819840 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -569.024184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586300 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.010 local terms energy: -151.757505 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -551.868828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979642 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.004 local terms energy: -149.780426 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -556.903528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180345 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.170 local terms energy: -144.591117 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -511.635060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273786 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.116 local terms energy: -132.478585 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.846282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126232 (E_RNA) where: Base-Base interactions energy: -449.046 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.082 local terms energy: -159.194154 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -591.923359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314004 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.001 local terms energy: -150.929929 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -603.307987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340316 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.010 local terms energy: -161.210485 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.025614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193276 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.290 local terms energy: -162.421926 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -586.766931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090073 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.241 local terms energy: -146.221868 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.134 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.740669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712561 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.003 local terms energy: -164.075946 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -558.409139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900306 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.005 local terms energy: -140.960967 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -572.669457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858721 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.002 local terms energy: -152.568849 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -566.507533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823616 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.000 local terms energy: -153.886975 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -506.375594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032671 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -128.863 Base-Backbone interact. energy: 0.833 local terms energy: -137.693695 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.089 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.712199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778583 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.045 local terms energy: -161.709952 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -612.139973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384127 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.006 local terms energy: -168.242352 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.045 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: 260 Temperature: 1.000000 Total energy: -594.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249972 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.002 local terms energy: -164.277772 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -599.137259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284003 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.000 local terms energy: -154.581757 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.988 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.537298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090618 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -169.004 Base-Backbone interact. energy: 0.443 local terms energy: -167.279586 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -576.735962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031937 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.124 local terms energy: -153.124288 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.861 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -568.004312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112991 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.004 local terms energy: -147.105383 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.480 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -562.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865995 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.002 local terms energy: -136.685951 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -555.536997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981065 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.002 local terms energy: -131.516262 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -493.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.382139 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -141.124 Base-Backbone interact. energy: -1.272 local terms energy: -123.845459 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.815 (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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.718951 (E_RNA) where: Base-Base interactions energy: -451.951 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.002 local terms energy: -160.843395 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.314564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578854 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -161.271773 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.985 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.284027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426269 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.347 local terms energy: -158.354557 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.551940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766823 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.047 local terms energy: -159.829409 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.446 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: 261 Temperature: 1.100000 Total energy: -587.200611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.200611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540419 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.624983 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.325 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -578.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.709023 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.013 local terms energy: -166.014723 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.296 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: 261 Temperature: 1.200000 Total energy: -568.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792803 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -149.270891 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -565.552208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078211 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.045 local terms energy: -149.797203 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -46.958 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -562.181653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463257 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.047 local terms energy: -147.807917 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.694 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -497.966575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877413 (E_RNA) where: Base-Base interactions energy: -364.618 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.042 local terms energy: -134.301947 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.642183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728247 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.043 local terms energy: -162.051925 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985422 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.005 local terms energy: -159.397060 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.254983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579462 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.157 local terms energy: -153.128040 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -594.189500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439539 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.062 local terms energy: -159.714478 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.765304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290197 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.005 local terms energy: -149.230929 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -583.138785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786243 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.004 local terms energy: -157.767695 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -581.340946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601848 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.004 local terms energy: -143.660849 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -554.542800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760825 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.003 local terms energy: -137.865275 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -49.980 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -563.587691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809391 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.022 local terms energy: -147.776983 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -492.760370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419244 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -138.222 Base-Backbone interact. energy: 1.960 local terms energy: -118.450453 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -38.475 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010845 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.005 local terms energy: -167.521151 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -49.038 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -598.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112115 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.239 local terms energy: -153.028656 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.206687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516717 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.009 local terms energy: -162.228169 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043676 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.123 local terms energy: -151.087109 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.706019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246655 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -164.932 Base-Backbone interact. energy: 0.146 local terms energy: -159.673178 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -573.811062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301095 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.005 local terms energy: -147.005218 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -567.806817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179776 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.007 local terms energy: -152.435422 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -574.852017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189318 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.002 local terms energy: -160.336315 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.003503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725142 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.289 local terms energy: -154.776122 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -499.251474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583818 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.376 local terms energy: -120.448354 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.790365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923163 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.042 local terms energy: -164.742063 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.978722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234618 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.002 local terms energy: -156.413635 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -601.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190367 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.042 local terms energy: -161.369467 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.413104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637902 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.014 local terms energy: -149.697777 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.225 (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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.850407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981353 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.005 local terms energy: -155.216216 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -570.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846699 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -149.000247 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.631 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.753427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253745 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.577 local terms energy: -155.257436 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.741 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -565.955888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515681 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.003 local terms energy: -157.190855 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -577.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607187 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -161.965 Base-Backbone interact. energy: 0.557 local terms energy: -146.271680 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.884 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -514.496559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.999398 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -146.112 Base-Backbone interact. energy: 0.580 local terms energy: -129.799126 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -42.173 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -608.310298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321628 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.041 local terms energy: -163.020464 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.011 (S_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: 265 Temperature: 0.950000 Total energy: -597.681142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973026 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.000 local terms energy: -164.700087 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -601.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711200 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.046 local terms energy: -163.489237 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -588.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350969 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.005 local terms energy: -151.947601 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -586.695032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911813 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.163 local terms energy: -147.552448 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -568.437798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957996 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.130 local terms energy: -141.481105 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -579.260930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736549 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.002 local terms energy: -154.915994 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -50.838 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -565.748919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873976 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -142.343655 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.488 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: 265 Temperature: 1.300000 Total energy: -555.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081794 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.003 local terms energy: -141.095217 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -489.136115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.136115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806894 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.541 local terms energy: -109.488064 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -7.871 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.442953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582043 (E_RNA) where: Base-Base interactions energy: -449.033 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.033 local terms energy: -159.605763 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921301 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.678916 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.245581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631755 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.168 local terms energy: -158.911115 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.299641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594778 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.010 local terms energy: -160.360751 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.208069 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -163.832 Base-Backbone interact. energy: 1.875 local terms energy: -155.033920 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.686040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729176 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.007 local terms energy: -147.108517 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.043 (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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -561.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877320 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.001 local terms energy: -134.935295 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -565.680754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867374 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.123 local terms energy: -150.946411 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -516.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.919655 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -146.092 Base-Backbone interact. energy: 1.190 local terms energy: -137.497455 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -42.312 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -544.721667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011334 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.001 local terms energy: -142.940451 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -620.662763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.662763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.865464 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.008 local terms energy: -172.122680 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -597.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928219 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.001 local terms energy: -154.027077 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.092 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.290932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615469 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.009 local terms energy: -168.967347 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.313711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575140 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.001 local terms energy: -158.540016 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.343331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567488 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.004 local terms energy: -151.633932 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.919 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524763 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.006 local terms energy: -158.776816 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -567.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155169 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.006 local terms energy: -136.740936 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -563.556790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768296 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.055 local terms energy: -149.291962 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -515.161774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941709 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -149.567 Base-Backbone interact. energy: 2.272 local terms energy: -134.085734 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -558.074730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216667 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.005 local terms energy: -138.644988 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.016 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.142938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321345 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.005 local terms energy: -160.892435 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.450 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.123351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390109 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.003 local terms energy: -163.287635 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -594.730044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088414 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.016 local terms energy: -163.156694 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -596.858525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084420 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.030 local terms energy: -163.953499 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.457 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659429 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.808165 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.445 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -575.301976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824153 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.005 local terms energy: -154.287954 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -565.752326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706597 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.000 local terms energy: -148.816151 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -567.947640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282747 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -148.107314 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -48.605 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: 268 Temperature: 1.300000 Total energy: -557.540691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.648450 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.157 local terms energy: -148.571408 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -519.767721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452108 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -145.874 Base-Backbone interact. energy: 2.012 local terms energy: -127.981807 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -609.320875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.320875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471239 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.042 local terms energy: -170.490355 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.144553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536186 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -155.974837 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217185 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.002 local terms energy: -153.328936 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.744373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.744373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774667 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.007 local terms energy: -144.145006 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.341962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539192 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.055 local terms energy: -156.146724 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -51.025 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: 269 Temperature: 1.150000 Total energy: -576.184696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.493660 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.008 local terms energy: -154.612018 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -575.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033445 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.382 local terms energy: -152.759252 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.502 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -553.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022672 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.067 local terms energy: -135.816769 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -567.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236224 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.124 local terms energy: -139.450970 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -45.759 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -511.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550841 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -142.412 Base-Backbone interact. energy: 0.164 local terms energy: -122.876295 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -38.703 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.532760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.532760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707757 (E_RNA) where: Base-Base interactions energy: -445.717 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.010 local terms energy: -168.483448 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.741931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982042 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.020 local terms energy: -162.529283 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399320 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.043 local terms energy: -156.616955 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.504 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.088702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562235 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.123 local terms energy: -158.541027 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -51.017 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -590.695245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988078 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.004 local terms energy: -162.261931 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512205 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.058 local terms energy: -150.382570 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.831 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: 270 Temperature: 1.200000 Total energy: -575.224143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544894 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.010 local terms energy: -152.586879 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 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: -561.031477 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -144.870572 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -529.993426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.559558 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.092 local terms energy: -126.894829 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -552.051632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376460 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.615065 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.124 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -616.962663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.962663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.229083 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.003 local terms energy: -167.888425 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769564 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.456933 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -50.438 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -602.294619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503528 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -162.485003 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -595.413434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744431 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.002 local terms energy: -161.291319 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -570.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681489 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.008 local terms energy: -157.031549 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -592.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530507 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -167.753 Base-Backbone interact. energy: 0.333 local terms energy: -162.275611 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -572.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538208 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.005 local terms energy: -145.345830 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -573.297182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534823 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.033 local terms energy: -150.634227 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.880 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -541.787671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266411 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -150.244 Base-Backbone interact. energy: 2.333 local terms energy: -146.692105 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -545.827641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795632 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.044 local terms energy: -148.841004 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -613.818337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.944169 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.002 local terms energy: -167.869730 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.273 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: 272 Temperature: 0.950000 Total energy: -600.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413560 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.005 local terms energy: -169.263045 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -50.321 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -607.183446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351644 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.001 local terms energy: -170.351416 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.696672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051865 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.001 local terms energy: -162.743605 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.483376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678035 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -155.771699 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.028 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -584.266564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514154 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.001 local terms energy: -158.741539 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.133 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -584.849947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.849947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123426 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.038 local terms energy: -157.401935 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.535 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -570.763258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981822 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.050 local terms energy: -156.701433 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.304 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -562.361579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171346 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.003 local terms energy: -144.943001 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -535.713111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.713111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081339 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -154.859 Base-Backbone interact. energy: 1.799 local terms energy: -133.437941 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.789 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.339975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406561 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.005 local terms energy: -162.608628 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -606.166279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.368008 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.315982 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.561317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748415 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.002 local terms energy: -162.874810 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -602.188423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.524172 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.403 local terms energy: -159.240239 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -594.620541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062690 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -162.352794 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -571.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567764 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.031 local terms energy: -147.835809 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -577.462827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677803 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.002 local terms energy: -154.985039 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.949 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.090243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679392 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.499251 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.619 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -558.595689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177891 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.051 local terms energy: -145.855217 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -50.486 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -504.429407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.429407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964956 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.071 local terms energy: -131.908321 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.760 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: 274 Temperature: 0.900000 Total energy: -615.789469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049050 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.000 local terms energy: -175.324486 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.548390 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.005 local terms energy: -164.048594 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -604.213438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259921 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.002 local terms energy: -169.628376 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -52.347 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323050 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.043 local terms energy: -156.948422 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -597.857101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940723 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.062 local terms energy: -160.283302 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -582.630434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843066 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -149.161008 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -560.476432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916927 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.005 local terms energy: -138.222942 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.112 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -586.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510300 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.008 local terms energy: -150.805511 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -553.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340585 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.007 local terms energy: -149.327970 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.930 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -527.144010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.222091 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.059 local terms energy: -136.756197 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -41.081 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: 275 Temperature: 0.900000 Total energy: -610.624615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.624615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840509 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.230986 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.823019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919717 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -167.736 Base-Backbone interact. energy: 0.333 local terms energy: -163.337875 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.991530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232723 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.006 local terms energy: -161.871942 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -596.431874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994095 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.122 local terms energy: -162.036502 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -52.051 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: 275 Temperature: 1.100000 Total energy: -567.982194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271320 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -138.639050 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -49.494 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.226558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877932 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.002 local terms energy: -154.060127 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.773 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.413151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038927 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.006 local terms energy: -157.461566 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.854911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456479 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -159.655 Base-Backbone interact. energy: 0.130 local terms energy: -149.183574 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -564.605949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708448 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -153.454629 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -483.479805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.479805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528459 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.043 local terms energy: -132.347791 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -619.549517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.549517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.656113 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.000 local terms energy: -172.973874 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.665 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: 276 Temperature: 0.950000 Total energy: -616.105710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.498219 (E_RNA) where: Base-Base interactions energy: -455.087 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.041 local terms energy: -161.369911 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.376 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -605.257984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449970 (E_RNA) where: Base-Base interactions energy: -444.621 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.130348 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -598.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905256 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.575 local terms energy: -164.081679 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -585.728986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219345 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.122 local terms energy: -147.980351 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -567.355762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637014 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.006 local terms energy: -160.070931 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -586.332864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508606 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -154.061235 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -572.427052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894145 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.122 local terms energy: -146.575062 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -561.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377225 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.003 local terms energy: -143.004729 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -535.758279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.234811 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.095 local terms energy: -132.341867 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.767808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061178 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.000 local terms energy: -175.099889 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703829 (E_RNA) where: Base-Base interactions energy: -448.829 where: short stacking energy: -176.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.874128 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.406 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.288768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410878 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -167.291555 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -595.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570469 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -163.643582 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.744578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172050 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.046 local terms energy: -144.782360 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.230 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: 277 Temperature: 1.150000 Total energy: -584.764878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001578 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.965485 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -52.061 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.910010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223822 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.002 local terms energy: -151.269952 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -569.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526873 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.619080 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -575.859145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162077 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -140.490396 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -550.622936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014393 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.004 local terms energy: -143.804793 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -615.271722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.271722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.333611 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.000 local terms energy: -166.508845 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -53.343 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -607.499955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.499955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705103 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.001 local terms energy: -165.820689 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.441986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464544 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -164.924 Base-Backbone interact. energy: 0.858 local terms energy: -169.281080 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449315 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.009 local terms energy: -152.001365 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -604.329678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493290 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.001 local terms energy: -163.369137 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.567 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -577.485392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901910 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.020 local terms energy: -154.631929 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -52.492 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -580.934712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540480 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.074 local terms energy: -159.605168 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.104 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.971195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411107 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.007 local terms energy: -142.684756 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.326 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -558.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845342 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.003 local terms energy: -147.800646 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -544.712085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224441 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.002 local terms energy: -132.782573 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -615.037451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.244944 (E_RNA) where: Base-Base interactions energy: -449.126 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.046 local terms energy: -166.073665 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -605.373123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698583 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -167.305572 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -602.167673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470301 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.281 local terms energy: -168.621662 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -596.092298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438474 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.156 local terms energy: -159.545349 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.601 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -587.499206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583666 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.000 local terms energy: -154.670411 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -579.838094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027020 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.075 local terms energy: -156.459667 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856394 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.790471 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.740 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: 279 Temperature: 1.250000 Total energy: -562.193746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688927 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.015 local terms energy: -156.519991 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -50.606 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -554.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137075 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -127.366344 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.148 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -553.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481152 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -140.168111 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499983 (E_RNA) where: Base-Base interactions energy: -452.741 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.042 local terms energy: -160.717400 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -52.182 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.739158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852890 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -175.815 Base-Backbone interact. energy: -0.001 local terms energy: -155.536828 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.477118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534919 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.000 local terms energy: -158.485519 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.579197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036942 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -157.467320 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.177003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262649 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.345911 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078717 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.006 local terms energy: -156.999273 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -51.547 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -583.132920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694803 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.001 local terms energy: -156.490474 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -580.614423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121018 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.004 local terms energy: -153.755374 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.176 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -546.228479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528590 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.008 local terms energy: -136.300582 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -566.254622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410159 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.334 local terms energy: -143.003275 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.777343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.777343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914839 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.002 local terms energy: -168.243371 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -52.875 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -606.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131056 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -162.162377 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.312477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359368 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.002 local terms energy: -162.108322 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -599.180713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534040 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.000 local terms energy: -167.475352 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.825280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249219 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.009 local terms energy: -158.321984 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -578.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255173 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.001 local terms energy: -155.607463 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -571.136593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473788 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.011 local terms energy: -152.715835 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -52.272 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -570.336845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713850 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.003 local terms energy: -146.763885 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.757 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: 281 Temperature: 1.300000 Total energy: -550.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357511 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.010 local terms energy: -146.640274 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -549.514912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046072 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.007 local terms energy: -140.218913 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -616.346791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.346791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.785062 (E_RNA) where: Base-Base interactions energy: -448.691 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.001 local terms energy: -168.093538 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -605.440722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520628 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.280 local terms energy: -164.688201 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -595.265281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493502 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.000 local terms energy: -158.508951 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.105 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: 282 Temperature: 1.050000 Total energy: -593.348712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554586 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.002 local terms energy: -157.595328 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.326 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726400 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -164.089 Base-Backbone interact. energy: 0.094 local terms energy: -156.385232 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -579.866409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223640 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.012 local terms energy: -157.293525 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -572.608113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788534 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.239 local terms energy: -155.310215 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.511346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.974980 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.018 local terms energy: -152.926703 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -548.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335940 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -132.969653 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -534.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482607 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.008 local terms energy: -134.415085 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -609.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634854 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.881181 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.125 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -602.855819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.855819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981421 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.694132 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.080 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -601.909781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173293 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.003 local terms energy: -162.302465 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.916 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -591.406820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578449 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.001 local terms energy: -158.366350 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.412 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -583.049421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405703 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.006 local terms energy: -157.281824 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -580.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077923 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -164.791 Base-Backbone interact. energy: 0.022 local terms energy: -150.211134 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -568.176570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440679 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.291 local terms energy: -147.959171 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -565.095110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256572 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.001 local terms energy: -141.466212 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -560.220155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341471 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.744 local terms energy: -139.339347 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -534.590146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.802733 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.601 local terms energy: -137.540847 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -45.794 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -616.409434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.409434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.963303 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -176.598 Base-Backbone interact. energy: -0.002 local terms energy: -172.058448 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -605.496984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632609 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -170.766 Base-Backbone interact. energy: 0.538 local terms energy: -165.840171 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296926 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.003 local terms energy: -155.823701 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.179 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -589.133496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232804 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.013 local terms energy: -161.092116 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -579.695334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985383 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.010 local terms energy: -149.297354 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.534 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.992524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162687 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.005 local terms energy: -153.266926 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -562.477913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550040 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.001 local terms energy: -145.350062 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -573.131633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569603 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -162.487 Base-Backbone interact. energy: 0.367 local terms energy: -151.158333 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.849 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -541.377540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.377540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684542 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.009 local terms energy: -149.097449 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -542.253775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.253775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807989 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.005 local terms energy: -147.853075 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.894 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -610.285234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390020 (E_RNA) where: Base-Base interactions energy: -449.001 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.003 local terms energy: -161.385677 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -593.949340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.949340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076459 (E_RNA) where: Base-Base interactions energy: -436.130 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.003 local terms energy: -157.943709 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.208 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -590.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749992 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.007 local terms energy: -150.948574 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.341 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.885409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328550 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.899 local terms energy: -160.426014 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.864 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.118852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348650 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.005 local terms energy: -149.880282 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.368 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -580.785326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.942761 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.000 local terms energy: -153.492561 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -571.462522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697364 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.006 local terms energy: -159.006957 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.911704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227963 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.001 local terms energy: -153.060270 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -560.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398122 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.005 local terms energy: -147.495987 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -49.679 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -535.519382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212676 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.220 local terms energy: -137.177467 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -614.140997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.316645 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.933699 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.064297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200905 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.002 local terms energy: -162.283687 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -48.494 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -601.326449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418761 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.000 local terms energy: -163.934995 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.909 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -593.669791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930496 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.842823 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.855 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -585.579408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769088 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -155.271191 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.537662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935196 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.003 local terms energy: -155.230672 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.273 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -558.617768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874499 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.126 local terms energy: -140.980876 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.847 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -566.938427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269425 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.239 local terms energy: -146.653868 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -562.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293220 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.002 local terms energy: -152.213922 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -533.942254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101337 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.024 local terms energy: -143.174476 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -47.266 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.622468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926427 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.329348 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243067 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -160.938275 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -595.353443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739895 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.001 local terms energy: -166.912236 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -583.095863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325818 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.047 local terms energy: -154.666621 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -600.314527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752143 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.002 local terms energy: -161.749700 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -575.100252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340398 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.002 local terms energy: -150.328108 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -47.938 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.904594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116957 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.012 local terms energy: -134.470931 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.905801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274795 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -135.007308 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -555.726096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310172 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.079 local terms energy: -148.384230 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -544.302258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946614 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.001 local terms energy: -132.920786 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -615.720196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.926883 (E_RNA) where: Base-Base interactions energy: -460.054 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.001 local terms energy: -155.871713 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.728534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777268 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.041 local terms energy: -157.567312 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.121 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -584.154146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461764 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.002 local terms energy: -153.668944 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049238 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.140631 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.651245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814709 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.004 local terms energy: -156.777907 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.289 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -591.751070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080836 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.454611 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -573.692936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.692936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563208 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -157.989922 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.870 (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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -561.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787582 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -141.575423 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -553.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044931 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.002 local terms energy: -136.588112 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -547.076172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530923 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.123 local terms energy: -138.000364 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -49.267 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.550995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.550995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588310 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.007 local terms energy: -167.579306 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.224 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -596.439285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592545 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -156.849490 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -591.423367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521238 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.140 local terms energy: -151.995736 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.899909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201832 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.000 local terms energy: -151.123014 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.048 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: 289 Temperature: 1.100000 Total energy: -568.564757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112362 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.002 local terms energy: -156.603127 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -578.287142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655261 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.156 local terms energy: -149.725152 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.809 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.079908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536136 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.002 local terms energy: -154.745681 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -558.318935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532492 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.002 local terms energy: -147.142121 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -554.311510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.311510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767761 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.183 local terms energy: -150.061743 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -541.386971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265151 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.004 local terms energy: -124.923999 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.204580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501324 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.042 local terms energy: -164.663447 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -610.013570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217560 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.002 local terms energy: -167.368895 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -605.299350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714890 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.002 local terms energy: -164.699410 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -588.461520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649865 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.015 local terms energy: -169.949010 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -590.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545629 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.004 local terms energy: -151.635970 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.515 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -581.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137355 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.005 local terms energy: -164.048633 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230484 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.002 local terms energy: -133.138615 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.806 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: 290 Temperature: 1.250000 Total energy: -571.440872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727278 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.042 local terms energy: -151.092984 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -552.151323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455078 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.590 local terms energy: -149.590895 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.424 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -561.614050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.614050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921709 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -153.608384 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.713 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.560183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862734 (E_RNA) where: Base-Base interactions energy: -448.924 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.002 local terms energy: -156.936739 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -611.179906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.179906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.393657 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.211 local terms energy: -168.602849 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -598.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558046 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.001 local terms energy: -163.090634 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.540 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: 291 Temperature: 1.050000 Total energy: -596.382343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512936 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.003 local terms energy: -157.118054 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -591.848036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056129 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.792369 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.860713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092710 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -151.900005 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -566.763553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046065 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.032 local terms energy: -147.433961 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -50.347 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -545.365186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.365186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926734 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.013 local terms energy: -140.083316 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -48.687 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -559.617639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.617639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826616 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.002 local terms energy: -138.827538 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -563.883938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.490920 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.248 local terms energy: -145.972442 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.218 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.961123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289467 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.021 local terms energy: -165.304674 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.740129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924005 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.101590 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032626 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.042 local terms energy: -162.937822 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.683579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819168 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.002 local terms energy: -159.081679 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -591.321764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494160 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -161.750952 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.940548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009197 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.158 local terms energy: -140.946402 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -561.805338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555587 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.009 local terms energy: -147.027383 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -564.641750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.641750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853880 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.005 local terms energy: -144.163895 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -551.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133490 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.008 local terms energy: -146.480500 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -534.376201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177242 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.002 local terms energy: -139.263135 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -603.502278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596124 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.024 local terms energy: -161.446566 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696648 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.501136 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.107 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.697654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907279 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.000 local terms energy: -163.751710 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449735 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.001 local terms energy: -148.184021 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -588.989391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561468 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.005 local terms energy: -156.921413 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -571.461274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762490 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.002 local terms energy: -147.719495 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -576.514088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027024 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.006 local terms energy: -163.261606 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -577.460112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.460112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939132 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.006 local terms energy: -157.068630 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -52.030 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -570.980902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351518 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.009 local terms energy: -156.399845 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.609 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -550.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302481 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.009 local terms energy: -136.973393 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -48.931 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -611.057227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077481 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.177 local terms energy: -163.135172 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.012 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.242015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425407 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.002 local terms energy: -162.593777 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.204 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -601.870455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023074 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.005 local terms energy: -168.827208 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -51.246 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -594.028501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181580 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.005 local terms energy: -161.508068 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.964353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231016 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.005 local terms energy: -160.177541 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.963377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371599 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.020 local terms energy: -147.537000 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -567.580957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014564 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.921044 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.560 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -565.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623847 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.000 local terms energy: -148.093649 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -554.098130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467430 (E_RNA) where: Base-Base interactions energy: -409.591 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.014 local terms energy: -144.863118 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.040 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -551.396262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739065 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.002 local terms energy: -143.081767 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.592 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -601.732327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805861 (E_RNA) where: Base-Base interactions energy: -450.275 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.530579 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.090 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009275 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -172.199311 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.659 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -595.779802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980962 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -166.527106 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -597.574745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863478 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.042 local terms energy: -159.209755 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.709249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112756 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.069 local terms energy: -149.867922 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -581.053205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471190 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.005 local terms energy: -154.129257 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.338 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -565.140167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504973 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -156.005 Base-Backbone interact. energy: 0.578 local terms energy: -147.316271 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -560.659663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915538 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.011 local terms energy: -146.483777 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.693416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514772 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.367 local terms energy: -139.167302 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -555.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143509 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -155.930 Base-Backbone interact. energy: 0.514 local terms energy: -141.986559 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.078 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: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.711630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894779 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.001 local terms energy: -165.175729 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -52.282 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: 296 Temperature: 0.950000 Total energy: -603.363117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592750 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -176.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.602198 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101952 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.242 local terms energy: -157.460686 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.991863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063552 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.196009 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.589 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.532201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610326 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -149.589699 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -582.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604692 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -169.543 Base-Backbone interact. energy: 0.337 local terms energy: -153.810788 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.768 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.346737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037102 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.378347 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -47.477 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -548.535551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982037 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -127.185992 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.586 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -559.052522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465329 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.242 local terms energy: -133.338195 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -556.190638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458797 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.011 local terms energy: -139.575109 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -600.914319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022007 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.238 local terms energy: -163.542963 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.408 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.364435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513558 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.575 local terms energy: -161.743510 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.085 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: 297 Temperature: 1.000000 Total energy: -585.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067148 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.156 local terms energy: -155.416920 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -588.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389775 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.004 local terms energy: -152.873264 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -575.699633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836422 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.123 local terms energy: -142.208744 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.333 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.566505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712800 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.002 local terms energy: -152.853535 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.462918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802754 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.679 local terms energy: -151.842216 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.714 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -581.170328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225397 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.157 local terms energy: -150.464805 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -543.558972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306283 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.157 local terms energy: -147.444292 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -537.787323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336814 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.721 local terms energy: -146.222383 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -615.085483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.275516 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.365 local terms energy: -170.446233 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.995 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: 298 Temperature: 0.950000 Total energy: -602.203320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378819 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.001 local terms energy: -156.175250 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.808 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: 298 Temperature: 1.000000 Total energy: -601.305059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477557 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.225819 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.857446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054253 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.002 local terms energy: -153.635854 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -586.890455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378104 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.158 local terms energy: -155.782515 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -571.149758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662502 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.003 local terms energy: -147.432791 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.164 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -571.434586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629701 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.020 local terms energy: -148.048940 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -570.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181548 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.013 local terms energy: -152.628443 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -51.383 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -561.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386603 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.025 local terms energy: -144.249950 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -537.802390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119666 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.124 local terms energy: -135.391997 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.643422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002750 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.557202 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.196 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -608.582087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627191 (E_RNA) where: Base-Base interactions energy: -448.671 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.001 local terms energy: -159.954979 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -598.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845852 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -158.380642 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.626351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887766 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.004 local terms energy: -153.740435 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.606234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770889 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.042 local terms energy: -152.309662 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.641 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: 299 Temperature: 1.150000 Total energy: -578.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518422 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.006 local terms energy: -152.436306 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.868365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440326 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -146.159092 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.443 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -570.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293874 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.052 local terms energy: -148.385508 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.639 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -562.148622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545875 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -146.060168 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -530.694514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184994 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.002 local terms energy: -127.768404 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -619.079967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.079967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.261707 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.001 local terms energy: -167.446048 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.580 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: 300 Temperature: 0.950000 Total energy: -610.623085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918968 (E_RNA) where: Base-Base interactions energy: -449.303 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.124 local terms energy: -161.492121 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.871441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068228 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -156.278162 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -588.515247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825743 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.007 local terms energy: -161.536339 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -581.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773714 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.471813 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.625 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -569.921622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376454 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.003 local terms energy: -139.360359 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.479 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.133927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444559 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.006 local terms energy: -141.759944 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.552723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851539 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -157.371 Base-Backbone interact. energy: 0.061 local terms energy: -146.955907 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -557.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898354 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.109093 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.474 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -540.301997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.030851 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.001 local terms energy: -140.616419 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -623.203064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.203064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.414856 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.001 local terms energy: -173.597648 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.153891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264884 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -161.130914 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.466 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685263 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.004 local terms energy: -155.122531 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.412 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: 301 Temperature: 1.050000 Total energy: -586.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585660 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.003 local terms energy: -158.676797 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -581.994437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356882 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.390241 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.269 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.170170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783789 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.002 local terms energy: -152.597932 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -575.173025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477296 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.527337 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -577.600970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228022 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.000 local terms energy: -155.477777 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -553.910064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436392 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.003 local terms energy: -139.966956 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -530.095368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.095368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566628 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.001 local terms energy: -136.955884 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.422700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.422700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.618128 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.041 local terms energy: -166.141173 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.733 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -608.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193623 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.002 local terms energy: -166.131390 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -593.136686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219922 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -153.600206 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -588.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057993 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.664891 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.411 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063653 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.000 local terms energy: -160.443185 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -571.143714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265597 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.006 local terms energy: -146.178070 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -580.761777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881400 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.006 local terms energy: -158.328744 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.394644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001729 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -150.368314 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.369 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -548.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283747 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.079 local terms energy: -141.882919 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -550.041251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157534 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.004 local terms energy: -133.533775 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -46.409 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.087141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160655 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.261 local terms energy: -167.564898 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.787 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.987495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395837 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.000 local terms energy: -161.647869 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.459743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539470 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.239 local terms energy: -160.432101 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.689 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: 303 Temperature: 1.050000 Total energy: -589.853918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245382 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.041 local terms energy: -157.816259 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.730 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -588.769461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177162 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -168.823 Base-Backbone interact. energy: 2.474 local terms energy: -160.744742 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.579585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209677 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.579 local terms energy: -155.843138 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -572.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111617 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.042 local terms energy: -144.826542 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -554.987635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868300 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.007 local terms energy: -142.424901 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -549.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362840 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.290 local terms energy: -138.899946 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -540.672063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910437 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.001 local terms energy: -139.975816 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -46.549 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -618.012071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.012071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.361466 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.122 local terms energy: -171.632425 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.683686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883497 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.000 local terms energy: -163.240431 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -49.727 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.183522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656301 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.163 local terms energy: -161.086073 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.429090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.527757 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -158.416518 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055711 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.000 local terms energy: -164.161904 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285171 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.776305 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -554.904575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385703 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.042 local terms energy: -145.880689 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -570.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045516 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.000 local terms energy: -151.742254 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -558.398325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555563 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.003 local terms energy: -144.920327 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -46.015 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -526.515402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902053 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.009 local terms energy: -128.950068 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332014 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.000 local terms energy: -174.972142 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -52.278 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -600.737830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060189 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.173 local terms energy: -161.881627 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -593.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250222 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.000 local terms energy: -160.821215 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -590.980812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208337 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -149.543105 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.588163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975691 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -151.269726 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.328 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -569.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882957 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.238 local terms energy: -146.096292 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.478 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -570.558107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537453 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.006 local terms energy: -154.996857 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -556.217841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424642 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -143.099266 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -570.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571307 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -150.968372 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -552.215675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701543 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.002 local terms energy: -141.712356 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.588 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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -604.703202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937692 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.001 local terms energy: -160.573371 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667802 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.066778 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.588247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632300 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.001 local terms energy: -159.806004 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -593.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578742 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.041 local terms energy: -153.878835 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.294597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451569 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.002 local terms energy: -153.459100 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -580.518076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714113 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.001 local terms energy: -151.346386 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -565.744317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.744317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947181 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.159 local terms energy: -151.104665 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -558.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.901907 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -148.835 Base-Backbone interact. energy: 0.317 local terms energy: -154.709536 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -544.052636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245139 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.005 local terms energy: -141.350809 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.518 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -564.121335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762372 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.638 local terms energy: -143.020751 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.840458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.840458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003950 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.001 local terms energy: -164.837106 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -592.694296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.694296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.235752 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.606 local terms energy: -165.046518 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.624 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.732736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073342 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.056407 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -587.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412632 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -157.658270 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -585.537541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861078 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.001 local terms energy: -155.472669 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -576.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394465 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.280 local terms energy: -152.797831 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.319 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.681681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003404 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -152.504373 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -555.654101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673967 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.004 local terms energy: -144.317970 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -556.306243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036282 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.014 local terms energy: -142.957545 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -542.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010999 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.008 local terms energy: -136.824592 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -48.887 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -612.794754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.949988 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.001 local terms energy: -166.401159 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.359058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561901 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.212 local terms energy: -163.502258 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -605.732173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108623 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.041 local terms energy: -170.189761 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -596.901358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025348 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.003 local terms energy: -150.557412 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.202 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.358864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021515 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.092888 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -591.343304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542981 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.000 local terms energy: -150.954246 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.746267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250184 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -146.782437 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -560.779525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.101469 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.243 local terms energy: -147.180637 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.585 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: 308 Temperature: 1.300000 Total energy: -548.102872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661432 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.028 local terms energy: -140.417733 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -556.326524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494598 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.002 local terms energy: -141.080264 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.910 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.286569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.286569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.458300 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.005 local terms energy: -167.695762 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.245731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384210 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -166.009 Base-Backbone interact. energy: 0.609 local terms energy: -170.055401 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.882 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.038367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503660 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.574 local terms energy: -155.534063 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -587.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148906 (E_RNA) where: Base-Base interactions energy: -434.418 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -153.836134 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -568.577013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114708 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.005 local terms energy: -157.694143 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.853544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006295 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.001 local terms energy: -159.923237 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -567.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409235 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.113 local terms energy: -152.696803 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -48.284 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.283115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769639 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.009 local terms energy: -149.422793 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -564.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279248 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.009 local terms energy: -146.023971 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -559.761589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878355 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.002 local terms energy: -146.762713 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.265 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.076100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214944 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.670932 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.853702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878637 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -159.143378 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.323826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699760 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.401857 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -581.959320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446805 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.002 local terms energy: -152.958182 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.356694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559326 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.291 local terms energy: -144.143575 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -565.872331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198962 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.003 local terms energy: -154.664150 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -44.816 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -562.367217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505170 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.002 local terms energy: -143.875874 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -560.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163730 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.043 local terms energy: -143.784410 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -48.661 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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.501420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.219101 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.721 local terms energy: -153.155829 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.430 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -580.948442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195052 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.290 local terms energy: -159.841848 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -46.383 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -617.194488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.405563 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.006 local terms energy: -165.909232 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -604.232607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469873 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.042 local terms energy: -159.411580 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -610.726799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907115 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -174.589 Base-Backbone interact. energy: -0.280 local terms energy: -166.147963 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -585.218415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822907 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.003 local terms energy: -157.860001 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -50.516 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.657597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979430 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.000 local terms energy: -152.943324 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.224241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751654 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.043 local terms energy: -158.738474 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -47.985 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -578.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112819 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.018 local terms energy: -149.221574 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.032 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.833379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148510 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.005 local terms energy: -140.079867 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -554.939663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126349 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -141.384476 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.739 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -556.549752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890430 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.007 local terms energy: -140.528371 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.302625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.302625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584380 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.000 local terms energy: -167.721044 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.253188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475263 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.002 local terms energy: -158.082182 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.670 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -587.325431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.325431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391976 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.003 local terms energy: -154.046667 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.741 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -593.513818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863273 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.663469 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -573.122098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271345 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.004 local terms energy: -147.457662 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.449 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: 312 Temperature: 1.150000 Total energy: -571.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288934 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.003 local terms energy: -149.989295 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.442 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: 312 Temperature: 1.200000 Total energy: -569.042045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180896 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -149.814316 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -563.966235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448814 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.293 local terms energy: -147.519569 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -556.724637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050372 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -148.462962 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.537 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -553.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473848 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.002 local terms energy: -145.188119 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.717 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -615.661041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.661041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.145227 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.001 local terms energy: -169.445523 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.583 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: 313 Temperature: 0.950000 Total energy: -602.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371921 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -158.599941 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.582679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766562 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.244 local terms energy: -159.307140 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238075 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.010 local terms energy: -154.819945 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -598.568133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198479 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -164.479000 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -564.879671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333127 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.003 local terms energy: -144.576679 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -576.240877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.240877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662182 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.002 local terms energy: -163.023558 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -562.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306909 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.004 local terms energy: -138.212672 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -571.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886240 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.013 local terms energy: -160.943544 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.024 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -548.813202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.308658 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.006 local terms energy: -140.274976 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -48.274 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.503182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.503182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.784317 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.000 local terms energy: -163.513079 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.020440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.115047 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.041 local terms energy: -160.719797 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.346 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.324105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547535 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.042 local terms energy: -157.642183 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -589.665734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014485 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.004 local terms energy: -159.121209 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.620707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152756 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.000 local terms energy: -156.052516 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -581.512848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800605 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.158 local terms energy: -146.615834 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.334 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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -570.782793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192129 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.008 local terms energy: -146.894459 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.409 (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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -566.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608699 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -135.175036 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -554.321205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751319 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.001 local terms energy: -140.282310 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.227 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -551.202241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.519461 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -152.803 Base-Backbone interact. energy: 0.044 local terms energy: -146.894432 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -49.867 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -598.860458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085560 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.239 local terms energy: -152.236128 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485229 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.003 local terms energy: -158.614024 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -607.416096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585104 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.041 local terms energy: -171.117799 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.727839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844774 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.003 local terms energy: -156.946976 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.051 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -594.837390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983279 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.042 local terms energy: -164.999760 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -578.932507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168033 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.001 local terms energy: -158.202524 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -571.890409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.890409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857101 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.001 local terms energy: -141.960631 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -572.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759341 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.042 local terms energy: -142.846277 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -573.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963313 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.123 local terms energy: -147.243175 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -560.768449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869349 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -167.607 Base-Backbone interact. energy: 0.823 local terms energy: -133.208036 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.807 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -605.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710818 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.211 local terms energy: -161.406020 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032394 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.973317 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -595.331710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525354 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.865354 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.505 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: 316 Temperature: 1.050000 Total energy: -587.938665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325601 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -159.010491 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -576.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971659 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.008 local terms energy: -147.752612 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -572.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791824 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.021 local terms energy: -143.607941 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989080 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.002 local terms energy: -146.795818 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.293 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: 316 Temperature: 1.250000 Total energy: -576.015226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366690 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -150.616962 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -568.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800868 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.001 local terms energy: -145.107921 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -545.569063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.840384 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.395 local terms energy: -139.203492 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.564573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917523 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.000 local terms energy: -165.136649 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.504268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699427 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.042 local terms energy: -160.341489 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.236689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346230 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.042 local terms energy: -159.854791 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -580.205010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398863 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.042 local terms energy: -140.530555 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -581.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174490 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.163 local terms energy: -163.130430 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -584.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699601 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.007 local terms energy: -160.280055 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -569.559670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671551 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.001 local terms energy: -144.221568 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.976 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: 317 Temperature: 1.250000 Total energy: -563.731882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894883 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.123 local terms energy: -144.951964 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -561.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577762 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -145.533610 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -558.469634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823528 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.003 local terms energy: -143.025550 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.302 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -617.731303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.731303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.995598 (E_RNA) where: Base-Base interactions energy: -449.321 where: short stacking energy: -178.452 Base-Backbone interact. energy: -0.156 local terms energy: -168.518126 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -599.429632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698972 (E_RNA) where: Base-Base interactions energy: -450.149 where: short stacking energy: -175.610 Base-Backbone interact. energy: -0.000 local terms energy: -151.203833 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417722 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.000 local terms energy: -159.913724 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.965422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293943 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.000 local terms energy: -156.978347 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -589.792667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048542 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.001 local terms energy: -159.869712 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.795 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510009 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.009 local terms energy: -143.936589 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.638187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.906836 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.280 local terms energy: -145.879616 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -571.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131262 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.240 local terms energy: -149.263787 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -547.192679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495782 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.241 local terms energy: -146.752209 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -563.009399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211576 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.001 local terms energy: -148.080891 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.061402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548060 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.003 local terms energy: -166.322729 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.711968 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.002 local terms energy: -151.764842 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.487083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680831 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -156.530672 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -598.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973868 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.004 local terms energy: -158.267650 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.991 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540909 (E_RNA) where: Base-Base interactions energy: -430.536 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.414 local terms energy: -154.591594 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.991 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -575.732411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.732411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300012 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.256 local terms energy: -153.022687 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.860 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -589.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476666 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.015 local terms energy: -161.198317 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -560.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574775 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.003 local terms energy: -150.897838 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -560.163576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525054 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.007 local terms energy: -148.826329 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -544.912054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401717 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.002 local terms energy: -129.315125 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.298608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494173 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.002 local terms energy: -165.248687 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.456 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283523 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.280 local terms energy: -163.874614 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -53.458 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -581.720790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982180 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -151.234508 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.137 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: 320 Temperature: 1.050000 Total energy: -590.737251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894196 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.168850 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -593.552760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672492 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.321 local terms energy: -157.594036 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.791 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: 320 Temperature: 1.150000 Total energy: -570.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657861 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.011 local terms energy: -150.668855 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.637655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869378 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.205 local terms energy: -143.191035 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.765 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: 320 Temperature: 1.250000 Total energy: -554.379527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246188 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.001 local terms energy: -154.132034 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -561.674926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393658 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.453 local terms energy: -149.549310 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.233 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -549.193955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833839 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.009 local terms energy: -148.824508 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.756 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.430978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713499 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.000 local terms energy: -167.945909 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.806 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -591.242320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398320 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -151.306870 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -598.594169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737804 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.000 local terms energy: -159.032012 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.298 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: 321 Temperature: 1.050000 Total energy: -592.450566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802720 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.014 local terms energy: -151.434636 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.939 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -582.934392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184770 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.012 local terms energy: -160.326682 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.377 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -555.791117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134822 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.072 local terms energy: -141.623171 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -564.422983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751571 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.008 local terms energy: -142.416009 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.684 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -571.720135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362637 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -157.782665 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -51.042 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -555.921448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366516 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.125 local terms energy: -134.129937 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -49.267 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -544.221734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.221734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778829 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.004 local terms energy: -133.119409 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.506245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908089 (E_RNA) where: Base-Base interactions energy: -445.706 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.000 local terms energy: -165.202073 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.216 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -600.990223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.439347 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -163.616363 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.556806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608694 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.003 local terms energy: -160.645791 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845453 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.021155 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.585470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860456 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.304161 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.026274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535394 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.002 local terms energy: -152.988727 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -576.424177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657605 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -148.531852 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -566.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096197 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -158.909 Base-Backbone interact. energy: 0.369 local terms energy: -151.156025 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -51.097 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -551.191171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627185 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.084 local terms energy: -147.488321 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -544.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595626 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.296 local terms energy: -133.753065 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -45.511 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.840283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962618 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.002 local terms energy: -164.431065 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.309066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387606 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.280 local terms energy: -154.440304 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.432795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899778 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.140 local terms energy: -161.085389 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.846 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -598.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212366 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.003 local terms energy: -159.308157 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.356923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141208 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.043 local terms energy: -148.730400 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -579.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043323 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.001 local terms energy: -146.957914 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.135530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485485 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.157 local terms energy: -138.995958 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -545.178407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599698 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.001 local terms energy: -132.399207 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -557.375643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696738 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.171 local terms energy: -139.525012 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.539 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -526.341396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.341396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553647 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.003 local terms energy: -124.208364 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -47.110 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -612.457735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611859 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.532 local terms energy: -173.390386 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.454757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656544 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.041 local terms energy: -154.640912 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -598.306128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723563 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.987538 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.010 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -574.584942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971409 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.006 local terms energy: -145.677265 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -49.185 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -594.400673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630880 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -167.662 Base-Backbone interact. energy: 0.261 local terms energy: -159.840347 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.626 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -568.088718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326359 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.009 local terms energy: -153.947937 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.795 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -579.745536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903980 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.157 local terms energy: -154.832358 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -547.665913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071317 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.240 local terms energy: -134.434881 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.596 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -544.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731913 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.041 local terms energy: -134.134763 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -536.671320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245449 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.037 local terms energy: -144.103956 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208764 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.004 local terms energy: -168.407635 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.504 (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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.506442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517887 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.042 local terms energy: -162.365382 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -609.630032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929146 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.852534 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.494 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.676902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046704 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.008 local terms energy: -159.336114 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.284 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -588.446610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769873 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.041 local terms energy: -151.377482 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -576.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413916 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -154.996995 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.417966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735505 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.011 local terms energy: -135.623632 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -556.126427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662129 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.001 local terms energy: -135.958880 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.075513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282989 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.181 local terms energy: -135.110767 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -544.747243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620807 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -151.914 Base-Backbone interact. energy: 0.059 local terms energy: -139.521109 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -613.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931687 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.716396 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.888 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -605.995328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148195 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.001 local terms energy: -158.070859 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -603.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980380 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.486 local terms energy: -167.250085 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -598.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297675 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.003 local terms energy: -160.717874 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -52.335 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: 326 Temperature: 1.100000 Total energy: -590.362968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494120 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.007 local terms energy: -152.085794 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.448568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684577 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.000 local terms energy: -146.895474 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -562.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481745 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.303 local terms energy: -137.084278 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791156 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.125 local terms energy: -146.914067 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.293 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -557.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473130 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.294 local terms energy: -146.279108 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -536.855845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957365 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.006 local terms energy: -138.508991 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -46.050 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -620.721520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.721520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740561 (E_RNA) where: Base-Base interactions energy: -447.770 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.001 local terms energy: -172.969021 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.231 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -608.757073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852862 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.017 local terms energy: -170.948445 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -610.205698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.458131 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.616230 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -596.076999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753551 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.003 local terms energy: -156.418746 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -592.207641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313596 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.006 local terms energy: -163.588126 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -52.665 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: 327 Temperature: 1.150000 Total energy: -580.415381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925822 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.043 local terms energy: -149.979625 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -579.011807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120279 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -152.179472 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -565.654972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874416 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.004 local terms energy: -149.200856 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -550.748645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.339402 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.002 local terms energy: -147.038598 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -532.762498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.203120 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.044 local terms energy: -131.147773 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -45.519 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.007979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.049754 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.526860 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.612 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.951241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.951241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147626 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.125 local terms energy: -161.337912 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.038213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233709 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -168.723 Base-Backbone interact. energy: 0.150 local terms energy: -160.959709 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.611 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.457572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.457572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699518 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.027 local terms energy: -162.777893 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -52.652 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -590.964337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211884 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.281 local terms energy: -164.489462 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655334 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.003 local terms energy: -153.141085 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -46.269 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -565.993488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419308 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.000 local terms energy: -139.569862 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -48.728 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -559.709054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135130 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.014 local terms energy: -147.062047 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -543.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974357 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.023 local terms energy: -136.815562 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.411 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -547.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539783 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.005 local terms energy: -137.144165 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -616.178562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.178562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.379755 (E_RNA) where: Base-Base interactions energy: -445.959 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -170.419843 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.850918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982380 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.124 local terms energy: -159.724730 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.748188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855568 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.001 local terms energy: -159.471099 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.087213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382657 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.631 local terms energy: -156.714017 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.675 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -584.469916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750778 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.010 local terms energy: -164.693547 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -565.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047946 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.001 local terms energy: -148.781794 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -48.732 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -579.173124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377120 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.788 local terms energy: -154.999448 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -560.992137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540003 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.045 local terms energy: -148.082283 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -560.835960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457617 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.002 local terms energy: -157.948079 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.001 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -544.525027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792973 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.003 local terms energy: -135.826327 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.930 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.614731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.614731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.834078 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.001 local terms energy: -161.101279 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.849734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132135 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.844711 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.155294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205312 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.241 local terms energy: -147.750583 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.561 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -604.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893459 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.634379 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.540 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.638374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192469 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.979741 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -549.032890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.032890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306124 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.044 local terms energy: -137.574095 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -577.406374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208952 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.043 local terms energy: -154.776266 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.412 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -563.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375124 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.021 local terms energy: -149.393686 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.173 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: 330 Temperature: 1.300000 Total energy: -546.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522962 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.008 local terms energy: -134.674207 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -526.301974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.301974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694752 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.001 local terms energy: -147.269526 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.048 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.070672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177102 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.018 local terms energy: -167.783681 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -605.358548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472105 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.002 local terms energy: -163.442796 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -52.046 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847263 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.004 local terms energy: -161.716787 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.763 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -591.747478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120804 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.002 local terms energy: -161.149347 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.662 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -593.547457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671036 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.281 local terms energy: -155.194580 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -566.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721519 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.001 local terms energy: -148.238492 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.058146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485132 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.135 local terms energy: -148.220052 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -547.170286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917608 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.976947 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -563.633085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218804 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.003 local terms energy: -150.666114 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -545.231358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521808 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.030 local terms energy: -135.080742 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -604.940700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940700 (E_RNA) where: Base-Base interactions energy: -449.595 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.001 local terms energy: -155.344449 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.444 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.258727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736344 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.173 local terms energy: -160.213123 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.633 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -594.185433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573467 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.472946 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580068 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.003 local terms energy: -153.597515 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -570.740197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160534 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -144.482972 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.048151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340529 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.003 local terms energy: -149.633533 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.845 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.872591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301169 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.005 local terms energy: -143.605731 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.749 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -560.823745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988851 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -151.495726 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.265 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -546.312494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462918 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.166 local terms energy: -126.167349 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -551.184504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510166 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.004 local terms energy: -145.372154 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -47.373 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -608.313604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.313604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464576 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.373532 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.534 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: 333 Temperature: 0.950000 Total energy: -601.677936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830683 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.192497 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.669788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.669788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875046 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.002 local terms energy: -156.192186 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.196 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.817646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011934 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.001 local terms energy: -162.306639 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -574.485427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925673 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.004 local terms energy: -150.301837 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -569.698497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016107 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.061 local terms energy: -141.411989 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -50.020 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -574.309018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.309018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848011 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.923681 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.213 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -559.440229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.440229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567590 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.006 local terms energy: -149.840856 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -561.000511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298498 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.001 local terms energy: -152.409832 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -558.698280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014381 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -142.569003 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.535 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.810939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072690 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -168.905529 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.861 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: 334 Temperature: 0.950000 Total energy: -605.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748412 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -161.709448 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.823 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -587.716738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223968 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.001 local terms energy: -151.481572 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.642 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -593.095572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348651 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.000 local terms energy: -159.708492 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -564.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689986 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.006 local terms energy: -144.346823 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -45.628 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -563.265883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775015 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -165.638 Base-Backbone interact. energy: 0.039 local terms energy: -140.698047 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -573.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359991 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.440974 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.513 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: 334 Temperature: 1.250000 Total energy: -559.770724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042748 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.001 local terms energy: -145.096206 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -565.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873156 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.004 local terms energy: -145.727793 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -560.141994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388734 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.042 local terms energy: -134.411818 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.752 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -612.121932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448425 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.000 local terms energy: -170.048725 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.017775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081305 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.259 local terms energy: -160.744883 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.594520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694135 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -161.371186 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.320759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493772 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.005 local terms energy: -160.269203 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.536830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749415 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.041 local terms energy: -152.231393 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -579.536890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991451 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.003 local terms energy: -157.226543 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.505 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -556.297602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577506 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.218 local terms energy: -149.474649 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -44.457 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347220 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.291 local terms energy: -138.679665 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -548.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248888 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.002 local terms energy: -142.939852 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -548.480984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034664 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.010 local terms energy: -137.797557 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -49.269 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -597.823672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898699 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.000 local terms energy: -152.382401 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.066 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -608.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272775 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.002 local terms energy: -171.895968 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -593.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461747 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.001 local terms energy: -153.424627 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.779 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500892 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.581 local terms energy: -148.174777 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -587.631078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997089 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -160.756005 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -582.074519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595470 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.045 local terms energy: -154.051652 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -562.157403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350100 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.331 local terms energy: -148.931377 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -557.853115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159425 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.001 local terms energy: -143.279171 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -557.529221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857500 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.037 local terms energy: -144.279325 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.961 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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -545.412721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693045 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.015 local terms energy: -130.985302 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.486 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.519655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556364 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.001 local terms energy: -162.114691 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.147 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: 337 Temperature: 0.950000 Total energy: -594.840033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076506 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.007 local terms energy: -159.093629 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.457 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.273252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926812 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.002 local terms energy: -163.035071 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.931 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.724228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932725 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.041 local terms energy: -153.496442 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -582.052317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293509 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.048 local terms energy: -156.457457 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.847 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -574.390980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.390980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628539 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.002 local terms energy: -150.840296 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.882 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -583.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724638 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.705368 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.762 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -556.530676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784043 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.003 local terms energy: -145.215697 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -549.901307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055111 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.001 local terms energy: -138.083883 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -46.715 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -538.597278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849142 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.004 local terms energy: -121.256670 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -45.651 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.671684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902109 (E_RNA) where: Base-Base interactions energy: -445.297 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.007 local terms energy: -161.597792 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.385 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: 338 Temperature: 0.950000 Total energy: -590.572737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721601 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.002 local terms energy: -151.163808 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -588.152057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206428 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -154.743931 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.909 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -588.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280869 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.004 local terms energy: -155.779332 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.050 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.717662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900045 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -151.298797 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.935 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -573.050279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328600 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.003 local terms energy: -144.458745 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -48.449 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -574.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392211 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.042 local terms energy: -151.428877 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.105 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.433839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557366 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.233 local terms energy: -152.731245 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.507 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -553.246905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553135 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.000 local terms energy: -141.635104 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.035 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -533.252752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.252752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592898 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.059 local terms energy: -132.138691 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -46.509 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296227 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.004 local terms energy: -158.002651 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.810 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -602.847693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106828 (E_RNA) where: Base-Base interactions energy: -450.937 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.168383 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.637 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931579 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -150.911126 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -48.298 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -587.889757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132093 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.020 local terms energy: -165.675113 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -52.078 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -592.128766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418181 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.122 local terms energy: -161.737362 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.636 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.869981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136704 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.005 local terms energy: -152.684477 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -562.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186717 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -162.860 Base-Backbone interact. energy: 0.022 local terms energy: -139.120559 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.856239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310750 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -137.472567 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -559.432338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686825 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.003 local terms energy: -140.705268 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -548.107096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215899 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.021 local terms energy: -140.401612 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -46.427 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -597.405191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523984 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.043 local terms energy: -161.250317 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.007 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943892 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.001 local terms energy: -161.076446 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.748110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.873450 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.005 local terms energy: -157.691991 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -579.073126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405227 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -148.200633 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -576.595146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793406 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.001 local terms energy: -155.032986 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.495 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -587.202075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492430 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.031 local terms energy: -156.371458 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -570.417021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804942 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.004 local terms energy: -149.807854 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.845 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -571.018295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753117 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.002 local terms energy: -137.607235 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -47.470 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: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.423266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621662 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.122 local terms energy: -127.728127 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -554.591579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053042 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.002 local terms energy: -137.680437 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -48.606 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -604.261240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506977 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.234 local terms energy: -163.968448 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -46.850 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.879589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304182 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.241 local terms energy: -162.699078 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.910 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -596.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359555 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.412 local terms energy: -154.365370 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.436063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906456 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.003 local terms energy: -165.157605 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -566.856889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962431 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.125 local terms energy: -146.510838 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.058462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213416 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.008 local terms energy: -151.142574 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -576.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729836 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.007 local terms energy: -145.795974 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -51.423 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.318184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413828 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.006 local terms energy: -139.669759 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.195 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -550.437666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.437666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154502 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.284 local terms energy: -146.310786 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -545.917687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337716 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.128 local terms energy: -130.709029 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.289234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695010 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.122522 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033426 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.002 local terms energy: -155.027317 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -605.578077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.031923 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.002 local terms energy: -165.908988 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -588.825833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087704 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.002 local terms energy: -156.133619 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.984015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265333 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.005 local terms energy: -154.108265 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177502 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.005 local terms energy: -151.249378 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -574.274122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661936 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.002 local terms energy: -151.211171 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.409 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -568.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515791 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.004 local terms energy: -149.227335 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -47.689 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -566.846799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282720 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.003 local terms energy: -144.795525 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -540.329787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803189 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.003 local terms energy: -136.353134 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.006441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.006441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549149 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.551177 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177222 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.211 local terms energy: -170.503366 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -607.880529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983694 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.041 local terms energy: -156.045005 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.319 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.662718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751313 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.004 local terms energy: -157.776417 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -592.511313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790386 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.002 local terms energy: -160.226627 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.678 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -582.060079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539925 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -158.600145 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.669 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155218 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.002 local terms energy: -140.709010 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -566.012549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552262 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.173 local terms energy: -145.747595 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -567.696879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263481 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -154.326 Base-Backbone interact. energy: 0.633 local terms energy: -158.714186 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -538.459575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.459575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.742307 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.003 local terms energy: -138.923256 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -598.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998432 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.002 local terms energy: -166.495366 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.821 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.801017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950228 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.361 local terms energy: -157.849062 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -602.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.131884 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.000 local terms energy: -164.716776 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.238207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755534 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.015 local terms energy: -158.937990 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.058 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -593.760227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938869 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.003 local terms energy: -151.754615 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.943666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256538 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.041 local terms energy: -157.682760 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.563 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: 344 Temperature: 1.200000 Total energy: -569.150488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489208 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.011 local terms energy: -136.348358 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -558.707381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.369673 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -148.400566 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -548.600375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887322 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.001 local terms energy: -132.386816 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -550.710053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515364 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.003 local terms energy: -146.688312 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193714 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.010 local terms energy: -166.296586 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.873293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015261 (E_RNA) where: Base-Base interactions energy: -450.556 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -154.418565 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -603.278736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629952 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.090562 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -52.625 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -575.544534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854426 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.002 local terms energy: -149.143175 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -593.824794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921025 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.002 local terms energy: -156.816320 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.828718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119044 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -159.996 Base-Backbone interact. energy: 1.945 local terms energy: -150.770357 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -571.649656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891077 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.005 local terms energy: -151.611706 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -559.581444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057128 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.005 local terms energy: -135.862666 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.598 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -557.476879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662526 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -148.727 Base-Backbone interact. energy: 0.045 local terms energy: -153.528573 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.577 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -546.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034680 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -146.264910 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -600.443130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579560 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.004 local terms energy: -155.449909 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -50.357 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: 346 Temperature: 0.950000 Total energy: -605.000633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259999 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.000 local terms energy: -163.250356 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.745 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -587.030970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477810 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.002 local terms energy: -148.915909 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -591.068212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105155 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.492550 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.142353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318785 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.004 local terms energy: -148.389102 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.192 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -586.498716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712417 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.869831 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -580.364795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482015 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.944653 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.462 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381376 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.124 local terms energy: -142.285403 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -553.087624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478773 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.041 local terms energy: -148.141707 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -553.428836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834089 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.014 local terms energy: -136.968211 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -600.896692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958601 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.138519 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.701 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -600.563980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926708 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -176.017 Base-Backbone interact. energy: -0.005 local terms energy: -155.333041 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.331 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -577.868229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338562 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.048 local terms energy: -150.825137 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.482387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923116 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.342437 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.130422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349181 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.000 local terms energy: -154.912143 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -586.952381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689182 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.059664 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -571.719011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059058 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -153.185 Base-Backbone interact. energy: 0.008 local terms energy: -161.103312 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -566.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553993 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.041 local terms energy: -157.234812 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -542.839554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827069 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.000 local terms energy: -143.189698 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -543.612865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965485 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.002 local terms energy: -146.324263 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -607.026396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378269 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.001 local terms energy: -169.623773 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.365856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587816 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.566601 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752202 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.000 local terms energy: -164.098781 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.121 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.803797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484076 (E_RNA) where: Base-Base interactions energy: -440.855 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.001 local terms energy: -153.628261 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -594.582175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822782 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.002 local terms energy: -164.690600 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -582.833363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217089 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.001 local terms energy: -156.904041 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -574.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158124 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.166 local terms energy: -149.716872 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.948 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -560.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512669 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.002 local terms energy: -139.601206 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -552.406736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.707302 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.037 local terms energy: -149.620727 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -554.477752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898580 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.001 local terms energy: -132.227336 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.180 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.585312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067838 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.010 local terms energy: -169.468943 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -51.658 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.852598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089097 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.122 local terms energy: -167.912299 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -593.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960384 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.020588 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.696 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: 349 Temperature: 1.050000 Total energy: -599.529443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715203 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.001 local terms energy: -159.901040 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.965 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -587.286574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695800 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.687898 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.409 (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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -578.668548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904110 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.012 local terms energy: -150.198964 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.218 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -565.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232710 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.017 local terms energy: -148.056040 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -564.678974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.936946 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -140.292906 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -550.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314390 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.003 local terms energy: -142.534922 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -545.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194715 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.049 local terms energy: -132.229157 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.988525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.369800 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.007 local terms energy: -171.443705 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.964382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090403 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -161.022977 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.837377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125579 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.634 local terms energy: -165.229153 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.293729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514054 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.006 local terms energy: -156.329809 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -50.229 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331394 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.009 local terms energy: -152.200612 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.435 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -580.252513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477382 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.001 local terms energy: -142.921527 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -582.034285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684510 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.002 local terms energy: -157.391094 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342281 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.002 local terms energy: -152.213423 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -539.178932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.499199 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.004 local terms energy: -138.256372 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -46.230 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -555.784537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432374 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.003 local terms energy: -140.472396 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.164409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190234 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.011 local terms energy: -162.100193 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.790 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787568 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.041 local terms energy: -165.621784 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.760 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.664682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973817 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.002 local terms energy: -166.582675 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.320655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830916 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.008 local terms energy: -157.908028 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -587.701305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.701305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011576 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.001 local terms energy: -155.782694 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249430 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -161.896 Base-Backbone interact. energy: -1.075 local terms energy: -155.279435 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.776 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -575.604110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827605 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.240 local terms energy: -155.892491 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -574.486843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167190 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.000 local terms energy: -152.950644 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -538.722705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.722705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036900 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.189 local terms energy: -137.058910 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -547.780677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.950283 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.001 local terms energy: -143.355152 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.292714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419071 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.156 local terms energy: -165.252959 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -52.871 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -595.795244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933380 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.138 local terms energy: -155.992809 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.740545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176777 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.002 local terms energy: -161.875981 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -593.873324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131468 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.003 local terms energy: -163.579762 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -587.372017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.189059 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.001 local terms energy: -155.207075 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -574.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419467 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.002 local terms energy: -147.928111 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -571.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231918 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.002 local terms energy: -147.547685 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -563.246651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604147 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -140.919027 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -551.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200907 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.009 local terms energy: -133.823788 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -558.179145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421258 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.014 local terms energy: -137.634991 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -614.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724139 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.395 local terms energy: -171.339865 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.147862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275414 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.002 local terms energy: -157.282937 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -605.118048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696574 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.005 local terms energy: -167.988062 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -593.953254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989943 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.305918 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -586.236063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510080 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -168.797 Base-Backbone interact. energy: 0.450 local terms energy: -151.749883 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -573.273827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520853 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.002 local terms energy: -148.876029 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.023 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -584.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910449 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -149.202699 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -548.292229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614994 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.148 local terms energy: -140.395640 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.697 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -561.110879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.110879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483670 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.012 local terms energy: -135.728773 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -550.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058375 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.041 local terms energy: -135.976951 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.574 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -614.889115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.889115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039767 (E_RNA) where: Base-Base interactions energy: -450.626 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.041 local terms energy: -164.372730 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.952 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -601.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489793 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.003 local terms energy: -157.460794 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.707 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: 354 Temperature: 1.000000 Total energy: -600.538837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017730 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.002 local terms energy: -160.219332 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.249 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.757395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031351 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.000 local terms energy: -156.488495 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -588.044174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270171 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -170.867 Base-Backbone interact. energy: 2.591 local terms energy: -147.247255 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -573.550297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658136 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.002 local terms energy: -146.803491 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.102 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: 354 Temperature: 1.200000 Total energy: -570.139697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538384 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.034 local terms energy: -146.280411 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -564.258933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730615 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.165 local terms energy: -144.185336 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -560.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286852 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.004 local terms energy: -147.674671 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -547.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485569 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.124 local terms energy: -153.046819 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.708405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862853 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.000 local terms energy: -172.948599 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -607.614341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104963 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.002 local terms energy: -161.140708 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.361 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.962907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148935 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.792 local terms energy: -160.082194 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.323 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -596.250930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570251 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -159.319684 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.816 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -587.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313914 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.002 local terms energy: -155.275022 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.413 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: 355 Temperature: 1.150000 Total energy: -566.939507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108618 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.004 local terms energy: -142.765976 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -570.467494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.737925 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.034 local terms energy: -152.816483 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -567.114991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339904 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.004 local terms energy: -142.500987 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.124 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -569.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872795 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.011 local terms energy: -151.038708 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -547.571107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816167 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.002 local terms energy: -140.247858 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.701 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.027502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221036 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -159.805137 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.651 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: 356 Temperature: 0.950000 Total energy: -609.647203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.021379 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.292 local terms energy: -161.119092 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -605.188547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.193219 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.289398 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.614 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.785693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979164 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.001 local terms energy: -165.798964 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.650766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840756 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.003 local terms energy: -149.678258 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.661 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: 356 Temperature: 1.150000 Total energy: -577.396530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763789 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.280 local terms energy: -155.340696 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -579.189222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565788 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.008 local terms energy: -152.043844 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -568.870112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142868 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.239 local terms energy: -147.725281 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -559.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611850 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.005 local terms energy: -142.724570 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -564.764562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243603 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -146.830095 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.152 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.645282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941130 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.002 local terms energy: -160.304419 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.365014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459571 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.043 local terms energy: -161.758024 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -607.424501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481297 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.000 local terms energy: -163.650548 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.088 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -592.052702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241925 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -159.140802 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -581.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110546 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -145.807594 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.848 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -581.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928725 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.002 local terms energy: -151.547212 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.046150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601881 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.003 local terms energy: -129.421858 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -573.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473596 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.009 local terms energy: -146.742368 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -563.163571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577166 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.075 local terms energy: -148.259247 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -533.790058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986435 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.002 local terms energy: -133.261053 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -606.339024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379819 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.239 local terms energy: -166.328729 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.676225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704595 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.042 local terms energy: -160.491597 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -52.144 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630180 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.003 local terms energy: -162.616897 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.058 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -592.077848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465060 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.002 local terms energy: -159.671710 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -589.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018359 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -158.565678 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -579.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953806 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.004 local terms energy: -149.274037 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.794061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023757 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.002 local terms energy: -155.196838 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -556.058756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636166 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.011 local terms energy: -139.903702 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.501 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -552.136683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952774 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.242 local terms energy: -138.126198 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -49.449 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -560.234233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443259 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.216 local terms energy: -147.938841 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.397 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.482691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.805939 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.725703 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.830031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053906 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.575 local terms energy: -156.092989 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.739 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -598.811992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875116 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -164.509353 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.309611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499210 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.122 local terms energy: -160.921332 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163989 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.014 local terms energy: -146.305427 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.338 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616615 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.127 local terms energy: -162.886971 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -574.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299173 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.002 local terms energy: -155.799635 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.596 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -553.805134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154905 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.316 local terms energy: -143.301229 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205502 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.002 local terms energy: -133.796239 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -547.042962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159865 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.219 local terms energy: -139.372039 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -44.661 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -613.463885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.463885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.768148 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.000 local terms energy: -162.276781 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.967898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.079121 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.005 local terms energy: -157.635568 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006523 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.004 local terms energy: -159.076659 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -582.489497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773181 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -152.412888 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.383169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505416 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.588 local terms energy: -156.912129 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.979 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -581.826761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133140 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.009 local terms energy: -149.209890 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.989 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -567.733857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001127 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.099 local terms energy: -142.636608 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -49.257 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: 360 Temperature: 1.250000 Total energy: -567.931879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352521 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.059254 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -562.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735313 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.293 local terms energy: -137.330816 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.105 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -558.007993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.333579 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.003 local terms energy: -157.856256 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.755 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.727300 (E_RNA) where: Base-Base interactions energy: -453.425 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.000 local terms energy: -161.301902 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -608.618213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867817 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.001 local terms energy: -168.358792 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -606.855315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945601 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.002 local terms energy: -167.951086 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352810 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.575 local terms energy: -159.152779 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -579.844715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021746 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.086 local terms energy: -158.612066 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.932 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: 361 Temperature: 1.150000 Total energy: -581.735809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.028339 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.543500 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -573.475188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577620 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.009 local terms energy: -147.171053 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.500637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911416 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.332 local terms energy: -139.271387 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.348 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -561.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917011 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.008 local terms energy: -147.188315 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -550.742476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075998 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.011 local terms energy: -139.191592 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.284 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -622.436598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.436598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.713526 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.462 local terms energy: -172.623024 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -613.474188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.474188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.559578 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -178.280 Base-Backbone interact. energy: -0.002 local terms energy: -161.301843 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.869 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: 362 Temperature: 1.000000 Total energy: -591.307220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695805 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.002 local terms energy: -157.587264 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.389 (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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.334727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506535 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.034 local terms energy: -151.458851 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.061 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.090201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620188 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.827957 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -564.021669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345302 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.020 local terms energy: -139.594965 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -576.709306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990911 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.121 local terms energy: -161.465858 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -51.402 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: 362 Temperature: 1.250000 Total energy: -569.638257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376206 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.002 local terms energy: -150.036118 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -52.284 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -555.384083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567459 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.002 local terms energy: -131.648856 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -46.876 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -562.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430640 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.000 local terms energy: -144.632128 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -616.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.711259 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.000 local terms energy: -168.674392 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -49.873 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -600.406417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586581 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -159.166465 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -605.293919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.748901 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.344756 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.574 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399264 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.021 local terms energy: -153.387608 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -52.153 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -590.514400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768635 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.005 local terms energy: -160.339411 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -575.231556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736422 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.004 local terms energy: -149.500398 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922033 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.160216 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -565.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724288 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.494 local terms energy: -148.340733 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.045 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -540.940540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419642 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.248 local terms energy: -137.336055 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -555.092255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390329 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.005 local terms energy: -130.732706 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539439 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.002 local terms energy: -166.996209 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.790 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171504 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -164.529537 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.157995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510269 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.004 local terms energy: -162.250488 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315111 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -151.611145 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.870387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040728 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.165 local terms energy: -144.641656 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -580.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718291 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.003 local terms energy: -154.504524 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -575.317508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680045 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -148.961632 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -560.966608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387180 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.001 local terms energy: -146.741156 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -556.618978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989098 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.042 local terms energy: -142.226684 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -543.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684016 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.002 local terms energy: -131.543874 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -617.087035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.087035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562711 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.000 local terms energy: -171.873410 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -49.916 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -601.038608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129769 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.004 local terms energy: -161.380145 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.132 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: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.375778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832470 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.575 local terms energy: -159.260259 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.432127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520238 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.010 local terms energy: -149.638436 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.354 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548019 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -149.981260 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149191 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.106891 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615077 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.003 local terms energy: -149.627953 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -571.330446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719846 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.002 local terms energy: -151.650547 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.776 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -580.608686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905334 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.122 local terms energy: -141.386890 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -549.097701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524026 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.004 local terms energy: -136.488239 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.158 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858090 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.776005 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -606.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661817 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.412 local terms energy: -163.905455 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.905 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.484948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522249 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.367164 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -568.855303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140622 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.003 local terms energy: -141.725241 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.977 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -573.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990884 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.412 local terms energy: -149.558175 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -581.902888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965255 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.009 local terms energy: -147.947572 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -570.573261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077326 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.000 local terms energy: -155.291938 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -561.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799975 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.002 local terms energy: -142.594114 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -553.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157832 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.012 local terms energy: -144.496523 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -47.516 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: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -532.502720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.883722 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.005 local terms energy: -122.257033 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -615.024230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.024230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.380036 (E_RNA) where: Base-Base interactions energy: -451.275 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.125 local terms energy: -164.667659 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -605.739267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934667 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.122 local terms energy: -173.138571 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.678708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.936540 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.221951 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.876943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322775 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.002 local terms energy: -153.528340 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.276665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459442 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.000 local terms energy: -142.975888 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.258 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.175697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398764 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.175 local terms energy: -154.609474 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -581.783852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215432 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.910815 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -559.576304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169625 (E_RNA) where: Base-Base interactions energy: -418.694 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.002 local terms energy: -141.473391 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -568.911032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060376 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.012 local terms energy: -155.310898 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -549.199290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748833 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.002 local terms energy: -133.622762 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.104 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -602.475235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657116 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.071724 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.747 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.291288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394629 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.761487 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -596.977413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203143 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.523691 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.639 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -596.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295249 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.373146 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -589.714312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804845 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.044 local terms energy: -156.062287 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -586.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467495 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -156.931896 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.053 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -571.965834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529190 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.009 local terms energy: -145.993975 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.646097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708067 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.006 local terms energy: -146.595953 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.514 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -564.312838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793062 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.243 local terms energy: -150.288872 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -548.977001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231429 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.001 local terms energy: -144.809053 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.102124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220687 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.002 local terms energy: -161.270856 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.687 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: 369 Temperature: 0.950000 Total energy: -607.298859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801668 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.001 local terms energy: -167.648014 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.077 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -590.372824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468380 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.011 local terms energy: -150.432907 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -592.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148970 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.006 local terms energy: -152.170922 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.967193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379947 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.795396 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -583.337637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756646 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.042 local terms energy: -156.573339 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -52.304 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -564.835987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120236 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.003 local terms energy: -145.412820 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -561.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016072 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.000 local terms energy: -141.707122 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -47.968 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: 369 Temperature: 1.300000 Total energy: -570.483437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944826 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.003 local terms energy: -153.698124 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -552.712507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871981 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.163 local terms energy: -154.144073 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.198938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378296 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -158.810118 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -603.534526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.534526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640654 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.004 local terms energy: -168.746359 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.595352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007722 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.008 local terms energy: -162.773216 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.961382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280465 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -151.596051 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809949 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.023 local terms energy: -154.676680 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.045208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385177 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.083044 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -48.661 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.493400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003028 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -146.179737 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -566.470753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499546 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.779 local terms energy: -143.828155 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.109 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -546.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729401 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.213 local terms energy: -131.538934 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -557.380439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817530 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.008 local terms energy: -141.780344 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.585 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.539556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810947 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.082 local terms energy: -161.624164 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526644 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.001 local terms energy: -164.679979 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.020534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542510 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.239 local terms energy: -159.579870 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.166 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -592.394468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591421 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.004 local terms energy: -160.900926 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.589855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715912 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.006 local terms energy: -156.719746 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.240 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -559.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430998 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.252 local terms energy: -135.261693 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -576.718925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937871 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.001 local terms energy: -147.118017 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.987 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: 371 Temperature: 1.250000 Total energy: -564.891164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362494 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.152 local terms energy: -147.223675 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539215 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.001 local terms energy: -139.215391 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -558.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178459 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -140.573775 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -608.695033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.695033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.782761 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.013 local terms energy: -165.884233 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -610.341695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463823 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.241 local terms energy: -167.900719 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518306 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.008 local terms energy: -153.700064 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.331 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: 372 Temperature: 1.050000 Total energy: -588.435084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680457 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.043 local terms energy: -157.580374 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -587.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916376 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.001 local terms energy: -144.259199 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.372 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -572.762313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960197 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.004 local terms energy: -146.834116 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.293 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572369 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -159.646 Base-Backbone interact. energy: 0.205 local terms energy: -153.982395 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -563.420331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421120 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.002 local terms energy: -145.438019 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. 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: -570.947217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472469 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.001 local terms energy: -149.339803 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -547.827824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.827824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615906 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.001 local terms energy: -133.626015 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.914409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212033 (E_RNA) where: Base-Base interactions energy: -447.024 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.075 local terms energy: -163.177399 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -604.120508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.318996 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -166.658195 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.368372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548598 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.003 local terms energy: -157.894505 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.451 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -596.322572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473251 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.790626 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -586.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427494 (E_RNA) where: Base-Base interactions energy: -427.781 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.002 local terms energy: -158.644677 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -582.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522409 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.006 local terms energy: -151.696181 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.439 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -572.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515752 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.575 local terms energy: -143.070766 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -572.218068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903334 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.003 local terms energy: -153.872107 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -564.200246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337858 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.307711 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -48.340 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -551.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020079 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.041 local terms energy: -141.780174 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -611.777400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.777400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.018936 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.001 local terms energy: -165.493502 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -612.745680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.745680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.961080 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.212 local terms energy: -172.008540 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706064 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.280 local terms energy: -168.907138 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.021 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.907101 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.001 local terms energy: -155.246231 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.303 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.239230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708300 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.118010 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -586.943825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478725 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.006 local terms energy: -146.050305 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.807 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.792479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999575 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.078 local terms energy: -141.820328 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.086 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: 374 Temperature: 1.250000 Total energy: -564.388919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493781 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.006 local terms energy: -148.890901 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.516 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093149 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.014 local terms energy: -140.430267 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -555.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942263 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.003 local terms energy: -145.255105 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.870 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.058020 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.002 local terms energy: -166.436415 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -52.059 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -609.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.797699 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -167.748690 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.877 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: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -603.657739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977609 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.007 local terms energy: -167.276105 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.855 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -591.560190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139251 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.799455 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.056 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -590.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758902 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.000 local terms energy: -164.431474 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094749 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.006 local terms energy: -160.446103 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -559.459332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922727 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.005 local terms energy: -142.419831 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -46.417 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -552.469038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003903 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.002 local terms energy: -144.497324 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -550.921120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460863 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -152.852 Base-Backbone interact. energy: 0.084 local terms energy: -138.632394 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.489 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -551.836053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310568 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.003 local terms energy: -147.506729 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -612.731103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.731103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.735859 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -166.642800 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -52.065 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -610.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.047961 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.001 local terms energy: -164.286599 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -606.068814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304470 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.000 local terms energy: -157.555609 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -595.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508890 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.157 local terms energy: -146.253713 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.374 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: 376 Temperature: 1.100000 Total energy: -585.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308312 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.015 local terms energy: -154.529776 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -575.812129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060613 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.000 local terms energy: -151.505502 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.675 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: 376 Temperature: 1.200000 Total energy: -545.357894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777495 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.627 local terms energy: -137.355380 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.960158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.546033 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.015 local terms energy: -146.017614 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -555.635788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714821 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -153.591 Base-Backbone interact. energy: 0.829 local terms energy: -145.654971 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.783 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -542.998092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378131 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.003 local terms energy: -128.010685 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -46.516 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: 377 Temperature: 0.900000 Total energy: -609.659568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863719 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.043 local terms energy: -166.287816 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -609.307050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374170 (E_RNA) where: Base-Base interactions energy: -450.038 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.000 local terms energy: -159.670658 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.868344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142632 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.124 local terms energy: -165.596384 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -594.194410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480085 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.001 local terms energy: -155.340434 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.447 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -586.543625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112187 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.026 local terms energy: -152.063678 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.739393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995003 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.019 local terms energy: -151.452337 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -555.660138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.660138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230182 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.076 local terms energy: -148.731112 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -582.207586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787204 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -167.401 Base-Backbone interact. energy: 0.995 local terms energy: -151.930890 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -49.027 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -549.206202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944850 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.099 local terms energy: -135.063253 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -562.626211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.815913 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.003 local terms energy: -141.691413 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.223 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -605.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780110 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.016 local terms energy: -162.778323 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -601.641896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745179 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.005 local terms energy: -160.445347 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -601.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673726 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.944637 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.444099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822469 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.004 local terms energy: -150.571966 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.640 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398718 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -165.199 Base-Backbone interact. energy: 0.243 local terms energy: -161.813252 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -572.272831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430441 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.042 local terms energy: -144.762143 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154990 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.005 local terms energy: -158.993146 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -553.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762376 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -136.435254 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -556.035501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249013 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.241 local terms energy: -147.762552 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -546.706843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463153 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.047 local terms energy: -136.460951 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -599.348263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681309 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.007 local terms energy: -159.516356 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.340 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -599.684964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796462 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.700756 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.622 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: 379 Temperature: 1.000000 Total energy: -598.246756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.246756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407239 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.012 local terms energy: -160.852194 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -595.468313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911710 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -161.058899 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -585.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766360 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.569873 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.987 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.088390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348357 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.258469 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -553.460004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712050 (E_RNA) where: Base-Base interactions energy: -408.730 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.438 local terms energy: -144.544095 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -557.906924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561217 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.002 local terms energy: -149.218970 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -550.287699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524419 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.002 local terms energy: -139.440240 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -556.317493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176710 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.005 local terms energy: -140.056718 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.452 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.820436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903197 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.001 local terms energy: -168.117812 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -595.274740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551183 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.002 local terms energy: -153.493277 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -604.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244791 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.000 local terms energy: -164.729041 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.443 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -586.159454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283330 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.240 local terms energy: -151.143225 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.557 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.182019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396829 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.006 local terms energy: -155.444488 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.251 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: 380 Temperature: 1.150000 Total energy: -579.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845704 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.039 local terms energy: -157.429742 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.659 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.082625 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.024 local terms energy: -142.381383 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.469 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -556.746638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926781 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.001 local terms energy: -143.349733 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.596 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -572.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847221 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.001 local terms energy: -151.249375 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -547.880107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.880107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333134 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.001 local terms energy: -150.346489 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.077 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822297 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.000 local terms energy: -162.589415 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.999 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.707688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.707688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010283 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.011 local terms energy: -161.536377 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -592.934982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481587 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.002 local terms energy: -156.125729 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377841 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.001 local terms energy: -155.883378 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.938 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -584.314179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674059 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -151.673600 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.397 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: 381 Temperature: 1.150000 Total energy: -576.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547624 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.002 local terms energy: -135.940056 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -571.325280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.595074 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.001 local terms energy: -154.904069 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -567.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452576 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.045 local terms energy: -145.588859 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -47.899 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -548.951607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251420 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.305 local terms energy: -150.032034 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -552.663852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898914 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.002 local terms energy: -140.752126 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -610.178365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255285 (E_RNA) where: Base-Base interactions energy: -448.851 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.280 local terms energy: -161.124039 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.739 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: 382 Temperature: 0.950000 Total energy: -608.928573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.928573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047140 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.002 local terms energy: -167.542640 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.621 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: 382 Temperature: 1.000000 Total energy: -591.904645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162767 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -159.561991 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -584.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415962 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.125 local terms energy: -155.852591 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.080854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438535 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.470 local terms energy: -150.006542 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -579.075216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244800 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -152.301560 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -574.226515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477729 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.123 local terms energy: -149.229528 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.821 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: 382 Temperature: 1.250000 Total energy: -559.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390012 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.010 local terms energy: -144.086828 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -49.033 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -561.274285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.431092 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.013 local terms energy: -139.155156 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.653 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -549.153258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.153258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445515 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.004 local terms energy: -132.246005 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.120 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -617.169426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.169426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.333585 (E_RNA) where: Base-Base interactions energy: -446.103 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.002 local terms energy: -171.228740 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.037 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: 383 Temperature: 0.950000 Total energy: -613.352859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551894 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.004 local terms energy: -169.278602 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -594.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103605 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.041 local terms energy: -168.537777 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.531710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720512 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.001 local terms energy: -160.948178 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.845 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.046692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227280 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.006 local terms energy: -158.054924 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.835 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -583.740954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178347 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.217 local terms energy: -145.595987 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.976 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -565.868990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932707 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.045 local terms energy: -143.033577 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -561.906786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677084 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.009 local terms energy: -162.773799 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -45.780 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -550.626282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179522 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.009 local terms energy: -136.908867 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -545.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.042408 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -151.853 Base-Backbone interact. energy: 0.279 local terms energy: -137.264599 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.903 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -617.950010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.072367 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.156 local terms energy: -175.133906 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479505 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.002 local terms energy: -153.559587 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -600.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105570 (E_RNA) where: Base-Base interactions energy: -446.481 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.008 local terms energy: -154.616504 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.271 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.698502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880762 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.289 local terms energy: -159.543408 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.504387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.504387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580367 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.002 local terms energy: -147.995535 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.184 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -595.962003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386497 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.239 local terms energy: -159.433561 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -569.043147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142555 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -144.393040 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -48.138 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -566.449757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289358 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.002 local terms energy: -161.954222 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -550.019442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633558 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.187 local terms energy: -137.982982 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -543.464996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597005 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.142 local terms energy: -147.967837 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -46.109 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.915416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.915416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071438 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.006 local terms energy: -167.930382 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.988458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.988458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012160 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.000 local terms energy: -157.038724 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.534 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -594.897554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285858 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -160.925030 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.974 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.242627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358184 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.000 local terms energy: -159.077519 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -585.490233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.490233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.303164 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.008 local terms energy: -162.606733 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -587.620722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324039 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.531144 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -576.040047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.040047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168370 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.003 local terms energy: -145.994564 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.056 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -568.043693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352780 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.007 local terms energy: -149.625677 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.025 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -548.544816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988763 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.814 local terms energy: -138.312774 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -558.624818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924036 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.165 local terms energy: -148.173402 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -49.127 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.019506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282601 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.042 local terms energy: -163.586772 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415695 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.003 local terms energy: -171.678976 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.660 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: 386 Temperature: 1.000000 Total energy: -600.602349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802784 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.034 local terms energy: -164.158836 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.602 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.464471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488455 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -157.525365 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.689 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -591.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390906 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.000 local terms energy: -156.109771 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -582.522607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735428 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.000 local terms energy: -155.079697 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -582.895988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258769 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.002 local terms energy: -155.481982 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -560.972183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631700 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.002 local terms energy: -142.122340 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -540.225527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501614 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -154.991 Base-Backbone interact. energy: 0.204 local terms energy: -125.363717 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -553.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582397 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.004 local terms energy: -133.310876 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -47.305 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.382949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580928 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.003 local terms energy: -165.250262 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.828 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -608.671535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.172332 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.003 local terms energy: -163.880045 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431329 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.146 local terms energy: -155.276580 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -596.573648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880808 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.985481 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -588.340275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615450 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.201657 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.398 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: 387 Temperature: 1.150000 Total energy: -570.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415808 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.014 local terms energy: -147.577396 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -572.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395102 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.000 local terms energy: -149.664328 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -565.574206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707604 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.041 local terms energy: -143.723874 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -47.609 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -550.145410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488288 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.293 local terms energy: -137.770567 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -545.469362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730791 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.044 local terms energy: -144.051971 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.378 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -604.300541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.370680 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.067 local terms energy: -166.888900 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151081 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.002 local terms energy: -152.869773 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.339331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514562 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.045 local terms energy: -166.306929 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -52.362 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -592.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203187 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.053 local terms energy: -154.750380 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -581.550768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864535 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.123 local terms energy: -151.260354 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -587.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728700 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -156.838395 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -577.768492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881209 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.002 local terms energy: -153.348183 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.069 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -566.263912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757630 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.048 local terms energy: -135.985547 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -546.977982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781671 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.262 local terms energy: -141.283410 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -539.253140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888048 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.001 local terms energy: -149.229480 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -597.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130380 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.008 local terms energy: -159.284800 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517683 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.002 local terms energy: -168.994632 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -52.124 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059016 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.004 local terms energy: -156.230811 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858405 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.000 local terms energy: -157.729101 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -582.688228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093247 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.041 local terms energy: -162.905880 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.785 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -580.452121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889625 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.003 local terms energy: -145.062866 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -580.645534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861373 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.010 local terms energy: -148.335619 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -560.904437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.735314 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.006 local terms energy: -139.531580 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.831 (S_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: 389 Temperature: 1.300000 Total energy: -559.805295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534402 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.003 local terms energy: -138.688139 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -554.366452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760958 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.010 local terms energy: -136.909395 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.890017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.890017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045160 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -172.778 Base-Backbone interact. energy: 0.549 local terms energy: -165.915251 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.272904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495167 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -172.833994 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217544 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.001 local terms energy: -170.193498 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.410 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: 390 Temperature: 1.050000 Total energy: -587.590669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924448 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.001 local terms energy: -152.639173 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.568 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: 390 Temperature: 1.100000 Total energy: -595.667063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033155 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.001 local terms energy: -168.605838 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -588.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.560050 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.000 local terms energy: -159.156559 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.915 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -559.373005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722769 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.002 local terms energy: -140.356627 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -561.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430105 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.002 local terms energy: -140.231308 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -560.291398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086082 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.001 local terms energy: -153.908963 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.493751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013554 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.031 local terms energy: -138.029246 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.642153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913142 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.042 local terms energy: -163.947315 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.760 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.091383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254606 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -166.766198 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.699748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933110 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.054 local terms energy: -155.237820 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -595.462911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806893 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.280 local terms energy: -155.487407 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.492 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.007648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154468 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.001 local terms energy: -164.195183 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.474 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.711746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986225 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.588 local terms energy: -152.186594 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -567.673626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106522 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.050 local terms energy: -154.238802 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -555.455364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781877 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.043 local terms energy: -140.136618 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.346601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741077 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.001 local terms energy: -135.377068 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -555.757864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928623 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.243547 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -622.817418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.290397 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.290 local terms energy: -177.738520 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.857072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004687 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.042 local terms energy: -158.724876 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -607.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132586 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.001 local terms energy: -161.139273 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108343 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -168.396 Base-Backbone interact. energy: 0.080 local terms energy: -159.169411 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -578.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554278 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.053 local terms energy: -157.128168 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -50.879 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -577.432795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612444 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.000 local terms energy: -146.398377 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.196 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -576.151122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485090 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.292 local terms energy: -151.461878 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -566.082296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.082296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322676 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.043 local terms energy: -142.595998 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -46.729 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -565.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383919 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.001 local terms energy: -137.126045 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -568.642768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066148 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.001 local terms energy: -151.146582 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -614.893810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.893810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187352 (E_RNA) where: Base-Base interactions energy: -449.513 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.123 local terms energy: -165.551321 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.646 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989229 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.000 local terms energy: -165.777164 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.199 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -597.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803256 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.948281 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -595.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737328 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.006 local terms energy: -162.642325 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -585.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039443 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.002 local terms energy: -149.052791 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.347 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.541178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666305 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.005 local terms energy: -143.792142 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -46.722 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -573.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385246 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.001 local terms energy: -148.645521 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.655 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: 393 Temperature: 1.250000 Total energy: -558.348862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745672 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.578 local terms energy: -148.513138 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -553.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162513 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.153 local terms energy: -144.157107 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -557.107080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565140 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.020 local terms energy: -138.719815 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008502 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.000 local terms energy: -167.047614 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.455655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.846645 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.000 local terms energy: -166.367901 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.396579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726035 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.010 local terms energy: -155.082712 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.892 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -594.771186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151173 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.294 local terms energy: -158.889709 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.383786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749698 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.126 local terms energy: -156.307373 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.735 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -583.644615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814906 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.002 local terms energy: -148.596049 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -46.167 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -570.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854836 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.293 local terms energy: -148.832814 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -572.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496848 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -161.648 Base-Backbone interact. energy: 0.242 local terms energy: -151.325330 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.589 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -574.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513256 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.193 local terms energy: -149.922309 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -541.310164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804279 (E_RNA) where: Base-Base interactions energy: -408.199 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -133.604310 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.774 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.656594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.656594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741219 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.001 local terms energy: -165.338090 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.046 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: 395 Temperature: 0.950000 Total energy: -604.603117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.762300 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.592038 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.626 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: 395 Temperature: 1.000000 Total energy: -598.786646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035387 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.002 local terms energy: -160.879377 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.437 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -585.211295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530965 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.002 local terms energy: -162.592668 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -590.861631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235327 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -153.421651 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.607 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -573.372193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781436 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.201176 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -579.604394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766423 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.001 local terms energy: -143.919410 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.068 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915977 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.114 local terms energy: -147.498961 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -50.210 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -566.865048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575641 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -161.966 Base-Backbone interact. energy: 0.339 local terms energy: -141.920169 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -541.757360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.757360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780728 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.008 local terms energy: -141.419353 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -608.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468105 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.006 local terms energy: -165.496595 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218341 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.002 local terms energy: -160.682349 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.738483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970134 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.003 local terms energy: -152.593860 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.572 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: 396 Temperature: 1.050000 Total energy: -597.700413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851216 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.042 local terms energy: -158.421807 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.561 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -593.204850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488919 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.222796 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986854 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.003 local terms energy: -154.795273 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.510 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -567.395189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462626 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.025 local terms energy: -150.741880 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.344 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -561.414803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474597 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.004 local terms energy: -146.472448 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -563.016022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603729 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.002 local terms energy: -144.218017 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -559.787785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166704 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -155.541 Base-Backbone interact. energy: 0.444 local terms energy: -144.162369 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.209 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -609.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174796 (E_RNA) where: Base-Base interactions energy: -447.465 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.002 local terms energy: -161.707998 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.883 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -609.015784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.015784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.124500 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.001 local terms energy: -167.055363 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.392331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484306 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.003 local terms energy: -154.804127 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -597.938651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055897 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.289 local terms energy: -166.298222 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -48.757 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -588.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096976 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.014 local terms energy: -159.884882 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -52.235 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -580.545056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893036 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.015 local terms energy: -157.470136 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -579.527622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.844658 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.042 local terms energy: -164.305461 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -574.745318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193127 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.053 local terms energy: -160.478439 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.723 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -551.851007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362354 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.008 local terms energy: -151.398203 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.358 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -543.003817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878038 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.184 local terms energy: -137.233320 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -612.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060266 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.004 local terms energy: -171.583466 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952472 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.166 local terms energy: -159.653203 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -51.165 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -588.529793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172348 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.000 local terms energy: -154.373311 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -45.636 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -592.444604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506357 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.577 local terms energy: -161.925863 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.106395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475051 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.004 local terms energy: -157.995973 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -580.160118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367192 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.083 local terms energy: -156.224035 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.533 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: 398 Temperature: 1.200000 Total energy: -573.247349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397686 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.007 local terms energy: -147.282740 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.476 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -570.927139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183316 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.042 local terms energy: -149.639760 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.048 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -554.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905591 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.014 local terms energy: -150.646224 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -547.402382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999056 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.167 local terms energy: -133.289920 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.562688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907627 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.167 local terms energy: -165.357422 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.861 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.441560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612064 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.782723 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.920517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474524 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.002 local terms energy: -164.841213 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -52.390 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.518046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030203 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.181 local terms energy: -153.053838 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.430 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.900695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100931 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.007 local terms energy: -146.215531 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -578.815499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266632 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.006 local terms energy: -156.108335 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.123457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359497 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.009 local terms energy: -142.876685 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -566.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141689 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.005 local terms energy: -150.192504 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -556.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591062 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.001 local terms energy: -136.752430 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -540.503295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.503295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862422 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.001 local terms energy: -131.876788 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.647 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.866748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312385 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.020 local terms energy: -170.391539 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -608.567201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676481 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.005 local terms energy: -166.079545 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.783721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150065 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.010 local terms energy: -159.791375 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -583.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579303 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.001 local terms energy: -149.097334 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -44.913 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -584.195864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557940 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.003 local terms energy: -160.257555 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.284955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950446 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.180 local terms energy: -153.315195 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -569.640533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764757 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.180 local terms energy: -153.694100 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -557.289259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816168 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.003 local terms energy: -143.396175 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.221 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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -561.446162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789900 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -147.504079 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -543.323745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737175 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.008 local terms energy: -139.974735 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -614.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840075 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.023 local terms energy: -165.527497 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -604.572210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840551 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.002 local terms energy: -163.182813 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.149 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -599.657278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794827 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.007 local terms energy: -161.786902 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.961 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: 401 Temperature: 1.050000 Total energy: -593.309134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713592 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.528 local terms energy: -162.370247 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.606 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -587.070483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345754 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.156 local terms energy: -154.138491 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.568768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792762 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -149.525460 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -52.056 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -566.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405531 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.003 local terms energy: -145.008616 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -46.899 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -553.880140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276025 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.002 local terms energy: -137.665260 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -47.695 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -546.431641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.228950 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.001 local terms energy: -145.590933 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -536.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751512 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.029 local terms energy: -140.847787 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.977906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131520 (E_RNA) where: Base-Base interactions energy: -444.561 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.570137 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -604.289258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.762506 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.002 local terms energy: -168.075630 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -598.372609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423431 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.003 local terms energy: -164.155446 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.096105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.096105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590666 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.810304 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.038 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: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.101795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.101795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320014 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.551255 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -579.279172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754476 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.001 local terms energy: -154.869090 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.372 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -561.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054584 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.024 local terms energy: -142.983236 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -50.405 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.811638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194976 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.001 local terms energy: -144.385990 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.750661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351093 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.225 local terms energy: -136.261590 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -545.669161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230296 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.406 local terms energy: -137.993324 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -46.176 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -612.665643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870331 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.575 local terms energy: -165.518220 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.533 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -605.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.743182 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.239 local terms energy: -162.019005 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.084 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -589.084810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159420 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.003 local terms energy: -154.475166 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620226 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.126 local terms energy: -162.265022 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -587.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069030 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.599559 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.609 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.338620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733819 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.085 local terms energy: -148.785714 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -575.086272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459525 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.012 local terms energy: -147.208318 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -567.422061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750219 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.562397 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -46.285 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: 403 Temperature: 1.300000 Total energy: -546.589333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205135 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.015 local terms energy: -147.262988 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -46.517 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -548.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134515 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.003 local terms energy: -134.882144 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -615.281725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.281725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362250 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.000 local terms energy: -171.180775 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -608.617556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890285 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -165.217046 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -602.885354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084204 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -164.679891 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.951 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: 404 Temperature: 1.050000 Total energy: -590.319238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401870 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.003 local terms energy: -141.472092 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.148155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217093 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.001 local terms energy: -158.818487 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.746 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -576.340359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656916 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.554 local terms energy: -153.294665 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -580.531977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023007 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -154.235022 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -570.641349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033503 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -142.652525 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.077 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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -540.215437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450420 (E_RNA) where: Base-Base interactions energy: -398.111 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.001 local terms energy: -144.338467 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -45.064 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -530.153468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.680482 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.009 local terms energy: -128.077773 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -615.478077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766244 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.000 local terms energy: -168.921067 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.971921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240366 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -165.569100 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -598.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939087 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.002 local terms energy: -151.978299 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -588.824376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178646 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.045 local terms energy: -150.968877 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -589.104588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461246 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -163.863 Base-Backbone interact. energy: 0.007 local terms energy: -163.789000 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -569.753578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249830 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.004 local terms energy: -149.005297 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -565.859819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228000 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.003 local terms energy: -132.618681 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -560.396109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635906 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -160.942 Base-Backbone interact. energy: 0.160 local terms energy: -137.179613 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.018 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -555.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627186 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.009 local terms energy: -136.545275 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -541.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839049 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.290 local terms energy: -136.488559 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.517 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.683722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791692 (E_RNA) where: Base-Base interactions energy: -449.044 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.747033 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -606.435264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.435264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634933 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.014 local terms energy: -165.772743 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.648 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.525063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656526 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.002 local terms energy: -162.480615 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -574.530955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137959 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.696 local terms energy: -155.292170 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.841 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -592.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096813 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.000 local terms energy: -157.564854 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -584.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376465 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.157 local terms energy: -152.907248 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.316 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: 406 Temperature: 1.200000 Total energy: -551.829579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390116 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.001 local terms energy: -135.999793 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.870646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418945 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.042 local terms energy: -149.179466 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -556.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060515 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.002 local terms energy: -159.127705 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.803 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -556.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792784 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.158 local terms energy: -152.167708 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.244 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -613.232680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.232680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339573 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -167.030 Base-Backbone interact. energy: 0.097 local terms energy: -174.526721 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -53.321 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -604.015832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.317930 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.132 local terms energy: -162.103027 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.197 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.349062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508335 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.001 local terms energy: -157.068243 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.418129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768398 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.001 local terms energy: -156.365002 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.444495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743957 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.128 local terms energy: -153.632759 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -569.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991212 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.279 local terms energy: -146.183098 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.333 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -573.082458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314686 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.010 local terms energy: -150.531692 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -47.689 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: 407 Temperature: 1.250000 Total energy: -552.650044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.650044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902169 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.002 local terms energy: -133.477283 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.807 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -553.577215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128271 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.003 local terms energy: -155.008912 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -558.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293967 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.001 local terms energy: -146.570014 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.415 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.163381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275271 (E_RNA) where: Base-Base interactions energy: -454.522 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.001 local terms energy: -155.752028 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.392 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.526002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227084 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.000 local terms energy: -159.995746 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.403 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047467 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.124 local terms energy: -158.740715 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -597.530931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861772 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -171.413 Base-Backbone interact. energy: 0.648 local terms energy: -167.096670 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -52.583 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -571.586818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747813 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.157 local terms energy: -146.655394 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.142 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -587.894902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985734 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.059 local terms energy: -152.865293 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.076159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618987 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.366 local terms energy: -140.860035 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -549.290303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907305 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.007 local terms energy: -136.581252 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -559.683273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879649 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.008 local terms energy: -136.232199 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -47.758 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -542.507898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700897 (E_RNA) where: Base-Base interactions energy: -410.606 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.041 local terms energy: -132.053097 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -47.474 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.687561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717891 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.006 local terms energy: -164.317078 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -603.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379925 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.004 local terms energy: -164.867123 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -596.354049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574651 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.001 local terms energy: -154.344492 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -592.967431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310357 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.003 local terms energy: -160.174286 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.098 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939705 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.001 local terms energy: -153.265565 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.254 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.289619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676304 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.001 local terms energy: -139.000469 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.387 (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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.403907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.516981 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.967189 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -562.661470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988613 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -157.859 Base-Backbone interact. energy: 0.239 local terms energy: -144.036525 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -47.199 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: 409 Temperature: 1.300000 Total energy: -553.576932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431502 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.003 local terms energy: -139.238853 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -545.239599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770929 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.283 local terms energy: -128.748037 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -614.521867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.829602 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.007 local terms energy: -173.245759 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.667760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901419 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.977915 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -595.594872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724530 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.001 local terms energy: -154.790476 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.946776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216457 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.045 local terms energy: -152.733400 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.878306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121257 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.041 local terms energy: -151.342997 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267534 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.000 local terms energy: -145.134605 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.528 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -572.464728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106020 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.003 local terms energy: -152.556889 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -567.581922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785945 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.020 local terms energy: -142.455056 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -518.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236582 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.006 local terms energy: -114.867493 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -557.506097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888516 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.254 local terms energy: -136.783369 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.946 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.127410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321618 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.726594 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.788 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.357143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579792 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.001 local terms energy: -170.319923 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -586.351663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702766 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.280 local terms energy: -152.211071 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -595.824164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182945 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.016 local terms energy: -158.686037 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.896508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251975 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.002 local terms energy: -152.627958 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.868688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995781 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.290 local terms energy: -149.331938 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.889 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -577.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078046 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -148.686806 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -554.620779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.620779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948255 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.002 local terms energy: -143.874297 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.082 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -561.697544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850113 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -143.240841 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -554.360163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956329 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.052 local terms energy: -146.040649 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -52.040 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.704577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749698 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.123 local terms energy: -164.090845 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.372633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406220 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.929780 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.579408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625660 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.057160 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.466 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -592.303414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634868 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.282 local terms energy: -158.075171 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -579.237855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535832 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.001 local terms energy: -153.685747 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -573.191804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550962 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.239 local terms energy: -148.878399 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -574.718159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994054 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.002 local terms energy: -146.155566 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -568.042403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442155 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.002 local terms energy: -152.769020 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -562.351481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167082 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.001 local terms energy: -140.998185 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -50.516 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -540.029335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434438 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.001 local terms energy: -132.526232 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.175389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.175389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355261 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -165.059002 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -606.895505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099608 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.014 local terms energy: -168.805572 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -578.313048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383411 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.003 local terms energy: -152.586265 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -591.580896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844229 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -157.833530 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.917 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -584.025146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196829 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.034 local terms energy: -149.526717 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754483 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.000 local terms energy: -166.862967 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -564.185565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587815 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.004 local terms energy: -144.119630 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -571.227490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821045 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.089448 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.753 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -558.069944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154852 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.004 local terms energy: -144.716368 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -536.848754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679851 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.834 local terms energy: -132.965809 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.831 (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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -609.819325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.975718 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.000 local terms energy: -163.374896 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.181 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.533588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595785 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.302 local terms energy: -166.526723 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.688016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912449 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.590 local terms energy: -162.280703 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -590.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284931 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.224005 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -590.031144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258382 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.021 local terms energy: -151.355898 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -51.168 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -582.341448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464982 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.612019 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -579.826671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485570 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.280 local terms energy: -166.057478 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.775 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -545.811914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265945 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.003 local terms energy: -139.937562 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -551.759161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185155 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.000 local terms energy: -141.916765 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.953 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -539.507235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060530 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.003 local terms energy: -125.036026 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331791 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.001 local terms energy: -166.401874 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.218 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: 415 Temperature: 0.950000 Total energy: -599.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063391 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.166 local terms energy: -165.156313 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -602.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671277 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.122 local terms energy: -171.183571 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -51.086 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -586.570975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578983 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -150.964777 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.454130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618167 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.005 local terms energy: -156.095848 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.726 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -579.132140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454591 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.008 local terms energy: -151.403531 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -575.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.144740 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -145.154813 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -561.591407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334285 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.004 local terms energy: -142.763982 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.391 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -560.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754418 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.407 local terms energy: -151.552539 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -551.951173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795080 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.002 local terms energy: -142.912306 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -600.051086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210936 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.412 local terms energy: -170.255837 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274112 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.004 local terms energy: -165.336033 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -26.979 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.564203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950682 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.044 local terms energy: -163.297223 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849392 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.002 local terms energy: -155.579655 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.160 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -588.158184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778124 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.042388 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.225 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -569.687319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951807 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.003 local terms energy: -150.209872 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.137 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -572.572888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740890 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.001 local terms energy: -161.081444 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -567.591829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892943 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.004 local terms energy: -146.903031 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.808 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.115517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433512 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.042 local terms energy: -137.964406 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.145 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -557.026352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318151 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.591 local terms energy: -142.130140 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.854 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -606.834265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143706 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -170.326632 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.323 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -607.701124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928718 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.002 local terms energy: -165.465623 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -594.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079952 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -164.473535 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -598.037710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273344 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.004 local terms energy: -163.512947 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.961196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.961196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184178 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.004 local terms energy: -148.438530 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -569.706444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061584 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.006 local terms energy: -148.226598 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -575.615442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080879 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.002 local terms energy: -151.141256 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422245 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -135.792998 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.242 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: 417 Temperature: 1.300000 Total energy: -556.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430555 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -162.248 Base-Backbone interact. energy: 0.571 local terms energy: -137.459535 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -558.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527340 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -144.743982 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -622.803830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.803830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.039919 (E_RNA) where: Base-Base interactions energy: -453.754 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.001 local terms energy: -169.285141 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.780 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -614.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917564 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.002 local terms energy: -165.698188 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.760285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.969477 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.290 local terms energy: -162.778798 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.180 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.427683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794798 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.286873 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.823 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.877358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356107 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.008 local terms energy: -161.307016 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -580.256866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058170 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.048 local terms energy: -159.888312 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191546 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -156.661663 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -559.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646259 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.240 local terms energy: -142.375559 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -559.523773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605381 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.002 local terms energy: -141.711132 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.795823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.157366 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.005 local terms energy: -127.470108 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -618.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.521843 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.000 local terms energy: -168.681378 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -603.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.359050 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.001 local terms energy: -152.679302 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.251 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -594.036196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268702 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.652348 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -580.983198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500297 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.011 local terms energy: -155.383417 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.637 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -589.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244741 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.005 local terms energy: -154.767023 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.824 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.751425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041306 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.124 local terms energy: -153.683480 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -584.495313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069356 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.414 local terms energy: -148.858436 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -563.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360828 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.003 local terms energy: -136.342989 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -51.238 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -557.589735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910385 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.161 local terms energy: -136.642435 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.077 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -549.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832777 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.008 local terms energy: -140.225560 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908044 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -167.821369 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.389 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -602.073019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106685 (E_RNA) where: Base-Base interactions energy: -452.158 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.122 local terms energy: -149.826392 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -588.001489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202927 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.003 local terms energy: -152.513790 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -50.035 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.271233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554212 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.002 local terms energy: -157.827650 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -579.024663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266802 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -146.210893 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -572.350322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734253 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -149.671167 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -560.855270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327274 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.002 local terms energy: -149.040913 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -574.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679109 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.674813 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -567.330800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650402 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.004 local terms energy: -154.440157 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.918 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -550.052995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457312 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.002 local terms energy: -140.002248 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.451519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472855 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.002 local terms energy: -164.791012 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.200759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375904 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.000 local terms energy: -162.032192 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274754 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.089 local terms energy: -169.967368 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -597.256732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461447 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.005 local terms energy: -159.756620 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.235 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -591.120854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461148 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.062174 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247221 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.722237 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.011875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225459 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.006 local terms energy: -151.794489 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -578.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980349 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.004 local terms energy: -160.809931 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.456 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -561.068462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329976 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.123 local terms energy: -146.855032 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.858 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -549.946244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276950 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.001 local terms energy: -144.724061 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.099058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.099058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248132 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.006 local terms energy: -172.570545 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.466875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873360 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.006 local terms energy: -168.322044 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.277624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388379 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.007 local terms energy: -161.887862 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -585.736363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080222 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.012 local terms energy: -150.147551 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.898 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: 422 Temperature: 1.100000 Total energy: -574.493644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725208 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.001 local terms energy: -149.935437 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -576.773785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768854 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.000 local terms energy: -156.769846 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -570.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777843 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.002 local terms energy: -153.017250 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.608788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967003 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.001 local terms energy: -150.276153 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -575.516439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795753 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.004 local terms energy: -151.021326 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -548.025998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.336118 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.005 local terms energy: -134.734547 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.834287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057439 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.075 local terms energy: -169.347626 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.078151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605642 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.000 local terms energy: -165.824412 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.318 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -605.976701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203392 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.176 local terms energy: -161.765556 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -586.334321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642268 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.004 local terms energy: -153.296469 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.206693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553796 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.001 local terms energy: -147.981173 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -46.731 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -583.221157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624599 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.000 local terms energy: -155.899540 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -569.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995982 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.123 local terms energy: -152.676986 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -571.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533483 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -160.546 Base-Backbone interact. energy: 1.051 local terms energy: -147.861432 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -49.762 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -574.455550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743503 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.002 local terms energy: -153.610881 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.982 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -554.655172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286603 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.156 local terms energy: -146.664075 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.478 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.709206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831974 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.042 local terms energy: -162.730352 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.155 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -606.927563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113769 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.827329 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.658164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.708020 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.122 local terms energy: -164.276642 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.843 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.054326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561632 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.042 local terms energy: -160.541741 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -588.540180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877395 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.290 local terms energy: -160.597196 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.555995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738556 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.002 local terms energy: -143.325026 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.580787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381371 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.005 local terms energy: -160.463048 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -571.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728731 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.654289 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.947 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -555.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742545 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.000 local terms energy: -147.915188 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -542.496037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145044 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.005 local terms energy: -130.359569 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.500954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.774108 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.026 local terms energy: -168.567877 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -605.540564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662114 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.006 local terms energy: -166.957732 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.282713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371855 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.165 local terms energy: -160.178710 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.126374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421721 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.291 local terms energy: -157.387129 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.340 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -592.099491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263737 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.003 local terms energy: -157.980202 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.833 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.638769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819423 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.003 local terms energy: -137.694878 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -49.720 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -575.059003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590067 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.012 local terms energy: -162.577325 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -577.399294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.767422 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.161 local terms energy: -151.985106 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -555.181934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.181934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902880 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.002 local terms energy: -139.055991 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -539.589015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.589015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181530 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.003 local terms energy: -139.694684 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.120604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251512 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.122 local terms energy: -161.122780 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -605.861946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872752 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.240 local terms energy: -163.852292 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.011 (S_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: 426 Temperature: 1.000000 Total energy: -598.434235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500360 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.002 local terms energy: -154.063685 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.529 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.639093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166913 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.011 local terms energy: -164.091289 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.156 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -589.326776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608174 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -150.506338 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -569.456974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116308 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.003 local terms energy: -150.417731 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -573.901969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169463 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.001 local terms energy: -150.995607 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -556.720649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232403 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.004 local terms energy: -148.801487 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -47.322 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -552.223482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026445 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.003 local terms energy: -135.746445 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -47.381 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -553.652519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017614 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.051 local terms energy: -135.736173 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.636 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -619.255817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.255817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.603713 (E_RNA) where: Base-Base interactions energy: -451.214 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.001 local terms energy: -168.388947 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -615.287229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391532 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.002 local terms energy: -169.367845 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.063149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.280659 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.606 local terms energy: -151.051427 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -588.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471406 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.000 local terms energy: -151.661700 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -582.524624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679716 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.045 local terms energy: -152.248568 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -572.742059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081472 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -146.497594 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -572.542106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173584 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -143.141935 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -559.631074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414263 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.002 local terms energy: -137.756451 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.548 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -554.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499603 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.240 local terms energy: -147.160089 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.682 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -553.938664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229110 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -134.642813 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -614.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183976 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.000 local terms energy: -171.035370 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -613.528233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741910 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.651 local terms energy: -171.857049 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -595.558053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964307 (E_RNA) where: Base-Base interactions energy: -449.487 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -146.476707 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.999536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223608 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -157.253 Base-Backbone interact. energy: 0.474 local terms energy: -158.425339 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -582.612361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721275 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.292 local terms energy: -154.378288 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -582.044831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596777 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -147.342632 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212639 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.280 local terms energy: -152.139682 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.550 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -557.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.230200 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.240 local terms energy: -154.163116 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.992 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -557.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444825 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.860 local terms energy: -150.862384 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -541.766706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297079 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.002 local terms energy: -140.754747 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.222209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298356 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.165 local terms energy: -165.918694 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.788169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839698 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -173.071 Base-Backbone interact. energy: 0.201 local terms energy: -160.783959 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.512 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.962424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652430 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.005 local terms energy: -166.152004 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -52.198 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -594.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484886 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.002 local terms energy: -153.941300 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.818 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -587.119558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312974 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -157.905174 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -565.349129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088998 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.009 local terms energy: -144.809919 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -586.351441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737685 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.003 local terms energy: -156.932290 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -562.509077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653169 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.157 local terms energy: -135.056465 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -569.350312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.350312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007024 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.003 local terms energy: -158.013826 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -555.321827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839069 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.001 local terms energy: -147.685465 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.299244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626373 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.213352 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.612 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975632 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.000 local terms energy: -161.563688 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.379822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431098 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -151.734496 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.858 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -598.859029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134375 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.002 local terms energy: -158.972881 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -52.333 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -578.926971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266510 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.008 local terms energy: -160.861247 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -575.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275752 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.101822 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.594 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -567.510734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655854 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.409 local terms energy: -144.977953 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.577 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -568.939459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225725 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.003 local terms energy: -143.831935 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -545.970547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162723 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.001 local terms energy: -134.630344 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -554.343567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.343567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836916 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.019 local terms energy: -149.417131 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -602.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970451 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.057 local terms energy: -168.449493 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -605.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309375 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.002 local terms energy: -167.206588 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -607.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114581 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -169.656 Base-Backbone interact. energy: 0.103 local terms energy: -169.572704 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483340 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.000 local terms energy: -162.091330 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -52.018 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.619956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.619956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727385 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -150.498050 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -584.422748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506417 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.041 local terms energy: -158.851380 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.606 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -557.959906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674736 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.044 local terms energy: -142.232173 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -557.159671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959134 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.016 local terms energy: -140.324241 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -565.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741954 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.006 local terms energy: -135.461036 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -545.121359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222227 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.006 local terms energy: -128.254126 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.631 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: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -617.273706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.273706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.406575 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -177.035 Base-Backbone interact. energy: -0.282 local terms energy: -166.490404 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -604.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.379097 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.001 local terms energy: -164.938062 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -50.488 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -600.501940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.835348 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.000 local terms energy: -165.156515 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.026078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418293 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.609 local terms energy: -165.136003 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.967 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -578.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433889 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.280 local terms energy: -150.217972 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.661 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -577.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250977 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.006 local terms energy: -146.574072 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843726 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.010 local terms energy: -146.550708 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.245 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: 432 Temperature: 1.250000 Total energy: -550.950193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004509 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.003 local terms energy: -133.886475 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -557.786325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796520 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.002 local terms energy: -150.261241 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -531.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725346 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.004 local terms energy: -135.609343 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.103 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.611071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.730057 (E_RNA) where: Base-Base interactions energy: -453.268 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.460338 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.375 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.941033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.941033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172943 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.003 local terms energy: -164.572577 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -591.502804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667302 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.622586 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599967 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.004 local terms energy: -161.480067 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -574.938661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117560 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.005 local terms energy: -140.944958 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -573.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427391 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.007 local terms energy: -139.913065 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -50.739 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -558.515531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609775 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -156.041 Base-Backbone interact. energy: 0.916 local terms energy: -140.005480 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.273 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -570.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.602943 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.002 local terms energy: -152.066409 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.371 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.843034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082236 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.001 local terms energy: -141.750844 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -533.575272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837242 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.028 local terms energy: -144.305537 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.349 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635511 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.918216 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.283538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.283538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415054 (E_RNA) where: Base-Base interactions energy: -444.653 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.004 local terms energy: -156.757908 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.014 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -597.583106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031811 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.002 local terms energy: -166.442262 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535765 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.594553 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.634 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: 434 Temperature: 1.100000 Total energy: -589.590646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049744 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.026 local terms energy: -150.216129 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -564.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441373 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.001 local terms energy: -141.024166 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -47.772 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -576.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319156 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.414 local terms energy: -150.279044 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -551.048975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.048975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.382031 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -159.383 Base-Backbone interact. energy: 1.073 local terms energy: -144.348318 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -546.858958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362257 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.005 local terms energy: -148.373724 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.085 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -537.992503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.992503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.316575 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.017 local terms energy: -131.335256 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.324 (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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.386006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.386006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530433 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.041 local terms energy: -162.610114 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.327985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602022 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.000 local terms energy: -165.392574 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -596.231695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545766 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.098 local terms energy: -164.287503 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -51.205 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952417 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.104 local terms energy: -155.202367 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -584.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529317 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.008 local terms energy: -161.135989 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.789 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022384 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.003 local terms energy: -152.878407 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -574.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639007 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.002 local terms energy: -149.335545 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.038 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -562.951517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.398068 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.002 local terms energy: -147.840566 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.255 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -542.032647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513522 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.002 local terms energy: -128.386978 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -547.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983382 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.002 local terms energy: -142.983503 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.378314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.378314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633174 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.126 local terms energy: -165.828447 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.506 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.528507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712381 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.000 local terms energy: -160.651436 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.305561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546318 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -167.077 Base-Backbone interact. energy: 0.209 local terms energy: -158.095469 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.253425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405262 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.000 local terms energy: -164.155223 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.453 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: 436 Temperature: 1.100000 Total energy: -588.858099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172779 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.126 local terms energy: -151.948891 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.580967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015934 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.293 local terms energy: -149.944265 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298434 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -168.077 Base-Backbone interact. energy: 0.399 local terms energy: -146.107017 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -560.814004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041442 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.001 local terms energy: -141.872230 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.506 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -550.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336368 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.025 local terms energy: -141.588950 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -556.226067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961259 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.003 local terms energy: -139.808097 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768384 (E_RNA) where: Base-Base interactions energy: -446.080 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.003 local terms energy: -168.685373 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -52.802 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: 437 Temperature: 0.950000 Total energy: -612.129803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.129803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252765 (E_RNA) where: Base-Base interactions energy: -443.970 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.002 local terms energy: -168.922306 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -593.341593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583792 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -160.323992 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -592.019825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274621 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.001 local terms energy: -161.513312 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.196 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: 437 Temperature: 1.100000 Total energy: -583.159552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355746 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.375785 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -571.028141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466523 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.005 local terms energy: -154.929830 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -572.048769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590040 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.002 local terms energy: -146.697286 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.541 (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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -566.633951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926386 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.001 local terms energy: -135.045059 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.686 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -556.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760870 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.012 local terms energy: -143.423802 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -549.789192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276234 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.003 local terms energy: -143.412048 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -612.750334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.063166 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.003 local terms energy: -169.593536 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.567 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -608.329864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457324 (E_RNA) where: Base-Base interactions energy: -446.118 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.003 local terms energy: -162.840626 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -601.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723677 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.505534 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.083 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085000 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.577 local terms energy: -156.151875 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -588.972918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147974 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.303 local terms energy: -153.346885 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.628 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -584.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703372 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.471786 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.504297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022184 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.003 local terms energy: -145.837804 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -569.873560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343363 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.240 local terms energy: -161.961437 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.676 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -549.298313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592587 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.002 local terms energy: -136.855074 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -49.604 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -541.637387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.637387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187408 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.002 local terms energy: -142.794460 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.082 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.889577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040614 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.156688 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -607.390766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539489 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.001 local terms energy: -158.788760 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.514 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -595.347397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554607 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.591 local terms energy: -165.159140 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -592.626188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774359 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.042 local terms energy: -153.453612 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.114675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456081 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.293 local terms energy: -151.434976 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -576.188422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592867 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.004 local terms energy: -150.827580 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.265 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -565.953123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078567 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.001 local terms energy: -141.536922 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -48.515 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043079 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.007 local terms energy: -146.374484 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -545.467461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.467461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943021 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.002 local terms energy: -136.515300 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -45.946 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -545.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383549 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.000 local terms energy: -143.535335 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.940085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.940085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992286 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.000 local terms energy: -168.366455 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.553 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -610.545727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703071 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.178 local terms energy: -165.275455 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -52.788 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -595.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744409 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.002 local terms energy: -156.994817 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -595.918066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.068981 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.000 local terms energy: -163.418513 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -580.572859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848221 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.038 local terms energy: -163.757729 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -583.752790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.752790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439839 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.471 local terms energy: -154.715736 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -566.298989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561589 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -142.972104 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.815000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.815000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206237 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -150.598749 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -557.899669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371125 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.002 local terms energy: -143.712118 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -542.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651484 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.004 local terms energy: -131.010440 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -619.147280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.147280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.455821 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.001 local terms energy: -171.623976 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -52.492 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -609.748845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.748845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873275 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -178.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.126970 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.901 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -599.405380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486547 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.000 local terms energy: -160.049411 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -606.053513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327915 (E_RNA) where: Base-Base interactions energy: -442.192 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.022 local terms energy: -164.113829 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -582.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664654 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.122 local terms energy: -153.580566 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.244 (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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -566.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313542 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -142.113354 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.077 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -571.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877040 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.004 local terms energy: -146.381263 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -570.239484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684290 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.385088 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -556.530361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924632 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.013 local terms energy: -140.843112 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -550.626055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716523 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.004 local terms energy: -134.471839 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.059329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.627418 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.291 local terms energy: -168.278400 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -51.368 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.211987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392700 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -155.530168 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -594.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890276 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.006 local terms energy: -158.845895 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -591.179649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426848 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.247 local terms energy: -153.636772 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.449 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185587 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.006 local terms energy: -155.386741 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.236562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340972 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.003 local terms energy: -151.211954 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.443 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -569.780256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001733 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.280 local terms energy: -157.231330 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -561.837002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439578 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.002 local terms energy: -142.889190 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -560.415684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888383 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.001 local terms energy: -147.047043 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -539.911946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601729 (E_RNA) where: Base-Base interactions energy: -408.311 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.006 local terms energy: -132.487112 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.789172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.029130 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.001 local terms energy: -168.921491 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752212 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.000 local terms energy: -169.237384 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -593.165343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407954 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.001 local terms energy: -153.622459 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.887 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -599.016971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251444 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.001 local terms energy: -149.614279 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.095444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265103 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.043 local terms energy: -151.241567 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.667 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.897099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044373 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.340 local terms energy: -152.413415 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -581.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956369 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.001 local terms energy: -148.161764 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -579.890617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039378 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -147.025977 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -539.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928403 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.005 local terms energy: -141.397105 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -534.813900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.892696 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.122 local terms energy: -137.717801 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -609.739713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806248 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.005 local terms energy: -165.369095 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -608.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853433 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.002 local terms energy: -165.816850 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -49.207 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -597.934283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401801 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.000 local terms energy: -166.932499 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.550 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.450189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692276 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.003 local terms energy: -147.276493 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -587.689600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837556 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.529 local terms energy: -158.473319 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.056 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -582.846465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025105 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.002 local terms energy: -147.639379 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.179 (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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -567.252045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586525 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.156 local terms energy: -151.657689 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -568.475948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761222 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.151 local terms energy: -150.845592 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -547.508536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.622441 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.281 local terms energy: -139.120027 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.461 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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -544.966958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229027 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.001 local terms energy: -134.474100 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -47.251 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -606.184998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272416 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.000 local terms energy: -166.398324 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -603.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002670 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -174.312 Base-Backbone interact. energy: -0.000 local terms energy: -154.766989 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.225 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: 445 Temperature: 1.000000 Total energy: -602.427557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485639 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.000 local terms energy: -165.800840 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.756 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219321 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.020 local terms energy: -148.917094 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.197028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.197028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308972 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.009 local terms energy: -149.695317 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -583.847656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073535 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.002 local terms energy: -153.612462 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716854 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.296270 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.909 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -565.410312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614665 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -161.422 Base-Backbone interact. energy: 2.361 local terms energy: -144.047540 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -561.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912393 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.004 local terms energy: -148.300214 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -547.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127485 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.282 local terms energy: -143.176405 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.075 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -611.964217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.116568 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.002 local terms energy: -173.663947 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -606.417997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.488858 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -167.132038 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633908 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -171.002 Base-Backbone interact. energy: 0.449 local terms energy: -159.050343 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.481 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.985879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164846 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.005 local terms energy: -154.398649 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.768602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.239631 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.002 local terms energy: -159.733972 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -581.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214912 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.000 local terms energy: -153.825064 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -566.338030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511097 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -142.325332 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -568.260691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435994 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.479 local terms energy: -146.832869 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -557.449545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162106 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.007 local terms energy: -137.614073 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -542.738309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213985 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.007 local terms energy: -136.831196 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -613.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.913027 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.083 local terms energy: -168.829901 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.052082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577166 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.334434 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.680 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.367044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563864 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.280 local terms energy: -159.180832 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -598.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102132 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.122 local terms energy: -160.569391 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -586.108422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522325 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -169.569 Base-Backbone interact. energy: 0.573 local terms energy: -151.716262 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -569.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204494 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.128 local terms energy: -139.997385 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -45.069 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -567.953330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439157 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -150.630947 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.689 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -564.245784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366607 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -164.356 Base-Backbone interact. energy: 0.254 local terms energy: -150.694564 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -537.360947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634483 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.006 local terms energy: -121.228648 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -546.068479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579576 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.032 local terms energy: -147.803144 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.532290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691341 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.001 local terms energy: -166.286329 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.288 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: 448 Temperature: 0.950000 Total energy: -603.397921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.907358 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.001 local terms energy: -168.804126 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.626 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -588.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145837 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.290 local terms energy: -158.017813 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -592.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799879 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.452797 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -589.402976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819765 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.157 local terms energy: -159.409604 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.786590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277690 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.005 local terms energy: -159.664689 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.750 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: 448 Temperature: 1.200000 Total energy: -577.423858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170574 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.003 local terms energy: -153.631909 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -555.969850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.969850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311541 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.006 local terms energy: -136.884725 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.687279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151186 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.618 local terms energy: -140.296273 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -540.194545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.194545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538973 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.001 local terms energy: -131.654413 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.688 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.106818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.106818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307452 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.002 local terms energy: -167.403929 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -623.134548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.134548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.185565 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.280 local terms energy: -173.866605 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -602.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241788 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -160.986825 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -602.959364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.005119 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.001 local terms energy: -167.397362 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -590.856566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997237 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.916826 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.840 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858424 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.006 local terms energy: -147.428032 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -565.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361644 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.007 local terms energy: -142.803240 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -559.637369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325820 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.027 local terms energy: -141.688152 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -569.386400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506636 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.042 local terms energy: -150.514949 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -540.850147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897054 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.001 local terms energy: -124.939944 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -48.397 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: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -606.232761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.666488 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.004 local terms energy: -164.381236 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.009 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -601.820481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132191 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.003 local terms energy: -164.904189 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.085 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -595.233515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643919 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.975719 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.274 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -594.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834563 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.000 local terms energy: -164.386546 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.912 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -591.826028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962384 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.004 local terms energy: -158.869765 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -567.766274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852172 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -144.665572 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.866 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.674559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401089 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.253 local terms energy: -148.610848 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -560.218829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730495 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.003 local terms energy: -152.030176 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.523 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.977661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872869 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -153.490 Base-Backbone interact. energy: 2.846 local terms energy: -138.947882 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.851 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -546.943925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677952 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.347 local terms energy: -147.890186 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -613.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250362 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.000 local terms energy: -166.225453 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.583012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821150 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.041 local terms energy: -164.494626 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.901 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.648979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983135 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.001 local terms energy: -164.829856 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.084 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: 451 Temperature: 1.050000 Total energy: -580.642322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938761 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.064 local terms energy: -148.300353 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.276023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793830 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -156.671546 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -573.752610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203440 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.039 local terms energy: -152.955852 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.358 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -572.004888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919434 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.004 local terms energy: -144.154939 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -575.757407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463505 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.133393 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -51.166 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -556.941698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315418 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.575 local terms energy: -140.773111 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -522.518218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.518218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.029173 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.158 local terms energy: -130.981642 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -608.735284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.873618 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -162.114778 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.019 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: 452 Temperature: 0.950000 Total energy: -601.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723350 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.000 local terms energy: -155.810222 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394793 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.002 local terms energy: -156.794222 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -595.529254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681076 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.000 local terms energy: -163.836675 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -587.713691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893765 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.005 local terms energy: -153.407243 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.764290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172519 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.043 local terms energy: -148.059821 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -572.252090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396980 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.001 local terms energy: -150.320033 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.750 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -559.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897509 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.214 local terms energy: -140.091242 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -561.678841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196443 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.002 local terms energy: -142.573461 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -539.452170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797286 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.001 local terms energy: -138.682642 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -45.344 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -600.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467548 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -157.356213 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -601.902098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030624 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.017 local terms energy: -161.164235 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.083073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247866 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.007 local terms energy: -157.608172 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -573.956863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262478 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.173 local terms energy: -156.304564 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861984 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.159 local terms energy: -157.048851 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -580.776134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282820 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.004 local terms energy: -155.594953 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -559.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950379 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -131.611228 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -46.218 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -569.059888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684952 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.003 local terms energy: -145.350182 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.078 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -548.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745434 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.002 local terms energy: -132.711139 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -556.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900369 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.005 local terms energy: -145.064237 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.503 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.218913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.218913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452593 (E_RNA) where: Base-Base interactions energy: -441.462 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -165.989950 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -604.536483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592895 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.084 local terms energy: -172.947581 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -52.293 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -598.014817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.014817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168882 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.004 local terms energy: -162.237365 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -591.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865838 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.000262 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -581.587039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942950 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.192754 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303729 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.001 local terms energy: -145.859662 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.475964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271082 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.000 local terms energy: -148.481078 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -565.571843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979967 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.002 local terms energy: -145.891044 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -552.337421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476721 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.006 local terms energy: -137.238340 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.836 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -539.187181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974069 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.317 local terms energy: -140.611524 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -597.799073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.799073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241568 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.002 local terms energy: -164.079104 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.048716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633087 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.299 local terms energy: -159.270737 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.392 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.778832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858723 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.247 local terms energy: -160.370335 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.722 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: 455 Temperature: 1.050000 Total energy: -581.112851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838265 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -153.607073 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -577.978029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157836 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.042 local terms energy: -142.758074 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -571.756074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239557 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.000 local terms energy: -142.377616 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -572.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850066 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.016 local terms energy: -152.698020 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -559.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715965 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.007 local terms energy: -141.111200 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -556.803565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136065 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.124 local terms energy: -146.751693 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -539.391221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629652 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.009 local terms energy: -131.012525 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -48.705 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.072590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259355 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.846330 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -596.521640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142355 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.034 local terms energy: -161.248805 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.865 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -597.513201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029661 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.001 local terms energy: -155.866269 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416619 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.009 local terms energy: -145.803195 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -587.492530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224910 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -147.629785 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -580.612656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930925 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.002 local terms energy: -153.942195 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.372 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -554.344115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591877 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.002 local terms energy: -140.955923 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -46.916 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -565.415195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858779 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.004 local terms energy: -143.409736 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -49.935 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -553.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170339 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.000 local terms energy: -148.493179 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -545.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457096 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.006 local terms energy: -130.663674 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.413210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.413210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582553 (E_RNA) where: Base-Base interactions energy: -447.302 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.002 local terms energy: -170.607089 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.299632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470583 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.002 local terms energy: -155.617110 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -593.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.205748 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.002 local terms energy: -158.745862 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.472 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -602.883826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224564 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.496873 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.284 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263862 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.157 local terms energy: -155.812528 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.576 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -561.875670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313001 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.199 local terms energy: -131.688702 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.456 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -563.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356218 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.003 local terms energy: -158.795904 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.471156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999959 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.002 local terms energy: -142.567385 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.799 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -554.819365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172071 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.042 local terms energy: -132.844344 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -550.704917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.509554 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.047 local terms energy: -142.496617 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -616.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.202975 (E_RNA) where: Base-Base interactions energy: -452.219 where: short stacking energy: -178.423 Base-Backbone interact. energy: -0.157 local terms energy: -163.827260 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251496 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.106708 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -593.734656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018612 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.002 local terms energy: -158.482822 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.407295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843567 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.577 local terms energy: -161.374033 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -47.584 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -567.704303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.704303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967509 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -150.116183 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -582.665715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436367 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.001 local terms energy: -147.302983 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.216507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632961 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.658489 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.122 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -562.464008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799522 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.004 local terms energy: -143.253649 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -559.634497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582198 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -163.892 Base-Backbone interact. energy: 0.700 local terms energy: -147.741693 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -568.017525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473304 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.009 local terms energy: -152.646831 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.149 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -607.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552620 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.001 local terms energy: -164.731658 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -604.853999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025767 (E_RNA) where: Base-Base interactions energy: -448.066 where: short stacking energy: -170.344 Base-Backbone interact. energy: 0.960 local terms energy: -157.919017 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.014 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -600.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202085 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.005 local terms energy: -165.085866 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -596.956107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.956107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316171 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.130 local terms energy: -156.521843 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -563.949240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056839 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.006 local terms energy: -134.241758 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.526794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729749 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.311 local terms energy: -147.900443 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.021 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: 459 Temperature: 1.200000 Total energy: -558.625464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744636 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -146.673619 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -566.359075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690436 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -165.209 Base-Backbone interact. energy: 0.285 local terms energy: -144.169319 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -561.704827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952869 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.125 local terms energy: -145.081621 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -555.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887359 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.003 local terms energy: -146.167807 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.879 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -611.193071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.193071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.437976 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -169.470669 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.219801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424251 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.049 local terms energy: -159.407357 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -594.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890955 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.003 local terms energy: -163.184904 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -587.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879888 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.003 local terms energy: -156.150360 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.207 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.535206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014026 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.001 local terms energy: -161.064192 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -559.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709180 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.002 local terms energy: -147.065876 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -571.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746858 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.001 local terms energy: -150.738067 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.235 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -569.872468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054242 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -149.828683 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.738 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -555.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742925 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.010 local terms energy: -138.950146 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.373 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -543.504784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719051 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.010 local terms energy: -130.539507 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -604.853776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025694 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.575 local terms energy: -167.329887 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -604.732425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.732425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159610 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.042 local terms energy: -170.030173 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.234 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.790869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933387 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.241 local terms energy: -158.036934 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.380884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583558 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.239 local terms energy: -149.494360 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -585.987859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181163 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.638 local terms energy: -155.041007 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -576.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387045 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.004 local terms energy: -150.821890 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -570.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119699 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.442 local terms energy: -153.317184 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -571.406377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939322 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.015 local terms energy: -149.463074 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -563.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807426 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.005 local terms energy: -155.552898 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -550.751074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926653 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.012 local terms energy: -140.473979 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -46.865 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -618.352218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.352218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.435218 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.001 local terms energy: -174.109563 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.553 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.418392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134395 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.240 local terms energy: -159.593699 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.397768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802075 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.004 local terms energy: -164.171915 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -591.689699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080512 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.018 local terms energy: -162.757019 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.555930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830672 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -149.132437 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -578.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915275 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.006 local terms energy: -150.487588 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.970 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -580.179623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538144 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.005 local terms energy: -153.280062 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -568.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.538849 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.003 local terms energy: -143.233190 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.075356 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.004 local terms energy: -146.176108 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -547.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817694 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.029 local terms energy: -137.226713 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.789123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927332 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.000 local terms energy: -172.849517 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.815 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: 463 Temperature: 0.950000 Total energy: -598.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927977 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.158 local terms energy: -158.464856 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.904 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.294925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636268 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.060 local terms energy: -153.461123 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103319 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.250 local terms energy: -154.937862 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -592.213496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302931 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.166 local terms energy: -160.131860 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.356 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -576.457648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592807 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.157 local terms energy: -138.424226 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -564.848575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227669 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.003 local terms energy: -146.288234 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.539 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -558.330872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027772 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.002 local terms energy: -146.833945 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -542.364331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786056 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.212 local terms energy: -140.494823 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -537.344023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.675448 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.004 local terms energy: -123.098213 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.578621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844671 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.241 local terms energy: -168.593196 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -598.377711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676666 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -164.991819 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.227 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -590.128660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256366 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.001 local terms energy: -152.835069 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.411942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526709 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.003 local terms energy: -154.245242 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -49.414 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.801663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916524 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.004 local terms energy: -157.670202 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.285 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -573.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491716 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.108678 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.663 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -576.678645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222267 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.396056 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -557.059279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693162 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.053 local terms energy: -144.670815 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.304 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -555.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003295 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.003 local terms energy: -152.059893 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -550.637528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831184 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.006 local terms energy: -144.013487 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -618.752576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.752576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.931023 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.000 local terms energy: -172.024859 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.692882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823572 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.028 local terms energy: -155.625141 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -587.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339948 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.002 local terms energy: -161.852611 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -602.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.374421 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.008 local terms energy: -165.030999 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.215 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153457 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.010 local terms energy: -152.914035 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -47.846 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: 465 Temperature: 1.150000 Total energy: -579.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079464 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.005 local terms energy: -147.163682 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.858 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.404321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788337 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.575 local terms energy: -149.098638 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -546.640638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121989 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.002 local terms energy: -137.177503 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -554.842192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220692 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.003 local terms energy: -132.830768 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -526.006666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.006666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681307 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.585 local terms energy: -130.249407 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -601.634767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817053 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.002 local terms energy: -162.974622 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.912 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: 466 Temperature: 0.950000 Total energy: -605.051404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289770 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.000 local terms energy: -157.473287 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -52.496 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -600.513635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838728 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.063 local terms energy: -167.255624 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -583.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743024 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.009 local terms energy: -151.780704 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -579.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211114 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.242 local terms energy: -149.333543 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -572.505526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872621 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -150.964753 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -551.251198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674424 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.033 local terms energy: -140.475393 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -45.733 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -568.522928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766627 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.140 local terms energy: -148.470612 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -545.304161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941439 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.150 local terms energy: -144.384266 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.935 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -543.194615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506217 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.016 local terms energy: -130.799238 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -611.602159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918623 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.000 local terms energy: -170.440319 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.097639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.097639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351713 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -164.528298 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.212819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476662 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.341 local terms energy: -157.133638 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.447164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604817 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -149.659802 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.100 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -575.257231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582549 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.007 local terms energy: -150.407577 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -47.566 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -566.065207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492864 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.003 local terms energy: -149.218241 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.918 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -550.604292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984377 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.156 local terms energy: -146.307113 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -551.236160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905117 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.021 local terms energy: -149.359100 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.821 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -562.567908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364077 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.002 local terms energy: -147.263090 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -563.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507391 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -135.984847 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.877 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.413580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556803 (E_RNA) where: Base-Base interactions energy: -451.886 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.001 local terms energy: -152.669505 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -610.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.198710 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.163 local terms energy: -168.029201 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.339658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577358 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.792716 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -48.749 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -584.689121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806715 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.241 local terms energy: -148.629334 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.583 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: 468 Temperature: 1.100000 Total energy: -572.864232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423290 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.011 local terms energy: -149.930605 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.559 (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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -569.854234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264292 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.955096 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.350 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -561.122201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720446 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.003 local terms energy: -145.917899 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.640 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -548.585496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938518 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.216 local terms energy: -138.429351 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -50.043 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: 468 Temperature: 1.300000 Total energy: -552.067311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527026 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.009 local terms energy: -137.658887 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.300 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -554.607086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944874 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.001 local terms energy: -136.276710 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -612.586098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.586098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785036 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -170.498513 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.788807 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.002 local terms energy: -159.178652 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.986830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291816 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -165.550 Base-Backbone interact. energy: 1.067 local terms energy: -159.628008 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -579.826347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950134 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.010 local terms energy: -147.980922 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.468 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: 469 Temperature: 1.100000 Total energy: -579.064624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116317 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.071735 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -582.180133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461017 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.001 local terms energy: -152.147320 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -557.521902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804383 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.004 local terms energy: -137.478440 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440414 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.261 local terms energy: -140.906462 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -549.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791274 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.009 local terms energy: -129.543746 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.743 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -548.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.929018 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.507 local terms energy: -141.156577 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.330 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.617090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.617090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.788062 (E_RNA) where: Base-Base interactions energy: -451.369 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.001 local terms energy: -164.418333 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -594.268626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359961 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.978628 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.986 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.053898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234742 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.004 local terms energy: -157.769881 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -53.033 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.968059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354050 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.059 local terms energy: -145.126143 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -594.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852096 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.732044 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.954 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -580.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269734 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.002 local terms energy: -153.660270 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -562.403768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686038 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.188 local terms energy: -144.976192 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -569.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521246 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.003 local terms energy: -141.028845 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -546.989290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.424723 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.014 local terms energy: -134.820914 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -538.746215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.941807 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -157.349 Base-Backbone interact. energy: 0.720 local terms energy: -130.394279 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -615.419994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.419994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463483 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.042 local terms energy: -169.190911 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.080919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418185 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -170.677 Base-Backbone interact. energy: 2.329 local terms energy: -163.241386 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -589.532300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159682 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.000 local terms energy: -149.934378 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -588.003137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297470 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.057 local terms energy: -165.652963 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.131444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641190 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.000 local terms energy: -153.201109 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.376061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666517 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.002 local terms energy: -141.746937 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -566.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293357 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.280 local terms energy: -145.546734 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.438860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590429 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.005 local terms energy: -136.312701 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.197 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -541.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658555 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.004 local terms energy: -128.539412 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -558.355353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677348 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.043 local terms energy: -148.178079 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.467 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -612.048266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.048266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.132598 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.004 local terms energy: -167.841126 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.161 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: 472 Temperature: 0.950000 Total energy: -608.054788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151611 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.000 local terms energy: -166.472413 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -590.137874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320711 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.005 local terms energy: -153.418583 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.844 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: 472 Temperature: 1.050000 Total energy: -588.662075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895626 (E_RNA) where: Base-Base interactions energy: -440.128 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.171 local terms energy: -148.596451 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -572.855033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208018 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.006 local terms energy: -145.786046 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -50.398 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -572.643173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054420 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.042 local terms energy: -154.140464 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -562.928684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449997 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.004 local terms energy: -141.882394 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -556.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900955 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.463 local terms energy: -146.139828 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -557.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050633 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.004 local terms energy: -138.516419 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.123 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -541.358764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796933 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.003 local terms energy: -135.638976 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -614.093827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.093827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.229381 (E_RNA) where: Base-Base interactions energy: -449.021 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.002 local terms energy: -165.207053 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -596.269827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393023 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.127 local terms energy: -166.945446 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.441 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: 473 Temperature: 1.000000 Total energy: -604.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499913 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.007 local terms energy: -160.126165 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.283 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -597.637377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812062 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.999678 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -576.221905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745533 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.015 local terms energy: -145.013066 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -572.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359418 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.001 local terms energy: -158.996269 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.714 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -570.986425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343424 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.000 local terms energy: -153.421172 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878861 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.241 local terms energy: -152.169590 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -556.421169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491309 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.022 local terms energy: -140.866981 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -549.280836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157373 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.281 local terms energy: -155.879565 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -609.805342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939793 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.003 local terms energy: -162.035029 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -597.661245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861886 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.000 local terms energy: -161.639631 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -596.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105980 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.001 local terms energy: -165.616926 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827095 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.779336 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -588.389831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525886 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -148.197228 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.265807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486745 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.051 local terms energy: -152.218610 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -563.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911438 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.640 local terms energy: -146.179424 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.649 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -570.826681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368795 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.001 local terms energy: -152.254039 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -547.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730517 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -154.266 Base-Backbone interact. energy: 2.311 local terms energy: -135.976834 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -553.076135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550577 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.124 local terms energy: -141.482089 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -612.378455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.378455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687255 (E_RNA) where: Base-Base interactions energy: -452.943 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.742800 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.222 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -605.754182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998716 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.041 local terms energy: -166.535757 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.105763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324829 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -170.549 Base-Backbone interact. energy: 1.076 local terms energy: -157.868075 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.482 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.485942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661629 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -150.769419 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -588.493977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649049 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.043 local terms energy: -149.765889 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -575.618696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700188 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.001 local terms energy: -146.982872 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.063 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: 475 Temperature: 1.200000 Total energy: -571.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572715 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.011 local terms energy: -144.565152 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -562.153374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.153374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103387 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.005 local terms energy: -149.654730 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.189 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -567.106662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402249 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.002 local terms energy: -145.304125 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -540.004298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800144 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.005 local terms energy: -140.635107 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -616.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.857585 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -171.535453 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.181 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.907979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187403 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.042 local terms energy: -156.712383 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.528709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608443 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -157.734778 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.935 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.870252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308271 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.001 local terms energy: -154.065828 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -568.776525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462092 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.002 local terms energy: -152.209381 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -574.006759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339269 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.000 local terms energy: -158.139833 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.741 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -570.644817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952221 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.311 local terms energy: -156.905053 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -555.279844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777382 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.013 local terms energy: -143.215974 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.041 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.213841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602579 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.295 local terms energy: -141.617533 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -549.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.985221 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.003 local terms energy: -136.878307 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -605.093128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.460859 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.074 local terms energy: -162.384962 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.498221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.498221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755916 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.026 local terms energy: -155.910433 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.300356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476674 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -154.418749 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -581.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611195 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.060155 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -582.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884176 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -148.600166 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.012928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160207 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.011 local terms energy: -152.926826 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.826926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458228 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.002 local terms energy: -152.866072 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -557.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259602 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.004 local terms energy: -142.962606 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -555.579663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755373 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.000 local terms energy: -145.330825 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -549.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.433476 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -154.986 Base-Backbone interact. energy: 0.876 local terms energy: -144.022588 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -612.754015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.861619 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.004 local terms energy: -167.985002 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -602.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377881 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.000 local terms energy: -162.943892 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.218 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -595.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727730 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.619472 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.020 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -586.632414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719287 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.028 local terms energy: -153.733526 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -569.416449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836230 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.008 local terms energy: -149.535553 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -583.954412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213702 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.122 local terms energy: -153.380134 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -569.399546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495633 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.014 local terms energy: -140.794631 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -560.888182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.888182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333687 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.002 local terms energy: -146.224081 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.298 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: 478 Temperature: 1.300000 Total energy: -553.520498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107860 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.028 local terms energy: -147.422197 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.618 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -550.307287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644321 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.062 local terms energy: -144.654734 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.592 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -615.040532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.040532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315230 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.003 local terms energy: -169.704344 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625129 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.008 local terms energy: -171.644623 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -592.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449127 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.575 local terms energy: -157.791813 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.032128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070328 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.003 local terms energy: -150.486844 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.646 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -585.493533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656602 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.003 local terms energy: -157.314551 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.586 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: 479 Temperature: 1.150000 Total energy: -576.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513177 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -154.052061 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -572.210590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286109 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.008 local terms energy: -143.213599 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -558.127656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575775 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.002 local terms energy: -136.120203 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.289 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -557.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278012 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.004 local terms energy: -139.350487 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.727 (S_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: 479 Temperature: 1.350000 Total energy: -545.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139395 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.029 local terms energy: -131.180487 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.459087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.459087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.760821 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.122 local terms energy: -164.885278 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -600.321170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520488 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.082 local terms energy: -164.694668 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -593.744454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978665 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.002 local terms energy: -150.686373 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.509 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -596.519757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880376 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.001 local terms energy: -155.951942 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323533 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.004 local terms energy: -151.645815 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -589.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976384 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.000 local terms energy: -157.778134 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -577.496610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145181 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.279 local terms energy: -154.645609 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -567.831433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184375 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.357704 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.601 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -566.284152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038919 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -162.522 Base-Backbone interact. energy: 0.100 local terms energy: -150.430691 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.287 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -533.611823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.498394 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.008 local terms energy: -127.171771 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -50.257 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -605.553876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687592 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.001 local terms energy: -163.541593 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -601.679386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937837 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -157.997189 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.861067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065427 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.049 local terms energy: -156.780938 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -593.112738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362994 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.123 local terms energy: -156.819865 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -586.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598218 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.014 local terms energy: -155.461670 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785693 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.303839 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.691 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.911268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040086 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.239 local terms energy: -147.778591 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -572.001225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276466 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.009 local terms energy: -152.515077 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -554.160470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706866 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.002 local terms energy: -140.945818 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -560.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502399 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.001 local terms energy: -143.963728 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -48.561 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)