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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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/H89-1d65f88a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H89-1d65f88a/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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -437.298494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755872 (E_RNA) where: Base-Base interactions energy: -308.126 where: short stacking energy: -113.960 Base-Backbone interact. energy: -1.064 local terms energy: -137.565014 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 9.457 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -323.247446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.247446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667096 (E_RNA) where: Base-Base interactions energy: -234.378 where: short stacking energy: -85.724 Base-Backbone interact. energy: -0.134 local terms energy: -97.626028 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -450.820869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.820869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.482261 (E_RNA) where: Base-Base interactions energy: -325.554 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.416 local terms energy: -135.512051 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 10.661 (S_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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -331.240008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.699690 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.233 local terms energy: -99.655429 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -461.162124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.137930 (E_RNA) where: Base-Base interactions energy: -339.943 where: short stacking energy: -131.313 Base-Backbone interact. energy: 0.240 local terms energy: -133.435498 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -366.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700134 (E_RNA) where: Base-Base interactions energy: -270.400 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.015 local terms energy: -111.285507 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -465.997786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595863 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.515 local terms energy: -132.103509 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -445.367079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.367079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.781609 (E_RNA) where: Base-Base interactions energy: -335.945 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.112 local terms energy: -122.948889 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 13.415 (S_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: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293272 (E_RNA) where: Base-Base interactions energy: -262.111 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.830 local terms energy: -103.352336 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 10.466 (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: 6 Temperature: 1.200000 Total energy: -401.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905443 (E_RNA) where: Base-Base interactions energy: -290.026 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.135 local terms energy: -120.743922 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -478.625076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109228 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.409 local terms energy: -133.710427 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 3.484 (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: 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -452.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.807527 (E_RNA) where: Base-Base interactions energy: -341.814 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.800 local terms energy: -117.441972 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -440.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.228254 (E_RNA) where: Base-Base interactions energy: -331.743 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.553 local terms energy: -115.932320 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -404.452309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.452309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.014793 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.868 local terms energy: -105.182552 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 4.562 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -508.314230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.314230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.564631 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.004 local terms energy: -136.424868 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -468.353254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.353254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.562174 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.398 local terms energy: -115.079939 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -467.238012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.238012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.382517 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.873 local terms energy: -116.586715 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -474.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433646 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.232 local terms energy: -131.297115 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -418.340193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.340193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.092114 (E_RNA) where: Base-Base interactions energy: -315.951 where: short stacking energy: -112.956 Base-Backbone interact. energy: -1.174 local terms energy: -108.006982 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -497.712466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542359 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.819 local terms energy: -133.226592 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -474.800760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.204556 (E_RNA) where: Base-Base interactions energy: -350.983 where: short stacking energy: -141.910 Base-Backbone interact. energy: 0.290 local terms energy: -130.512082 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 6.404 (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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -509.197564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053206 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.911 local terms energy: -139.563369 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -482.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401646 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.988 local terms energy: -128.779766 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.062113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074841 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.676 local terms energy: -131.995307 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.763609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.763609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531810 (E_RNA) where: Base-Base interactions energy: -314.625 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.644 local terms energy: -127.262593 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -511.030463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331893 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.582 local terms energy: -145.723901 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -493.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972847 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -135.226 Base-Backbone interact. energy: 1.032 local terms energy: -137.907937 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 6.517 (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: 10 Temperature: 1.100000 Total energy: -498.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096712 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.492 local terms energy: -141.445354 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -486.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724958 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.401 local terms energy: -131.772783 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442900 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.630 local terms energy: -115.309814 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -445.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.276895 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.847 local terms energy: -112.355611 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -530.193217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.193217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046881 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.435 local terms energy: -144.177070 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -500.116614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.116614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.090291 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.334 local terms energy: -136.207331 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -459.053180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.053180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551858 (E_RNA) where: Base-Base interactions energy: -329.047 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.481 local terms energy: -138.023984 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -514.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180795 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.205 local terms energy: -157.344828 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 2.960 (S_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: 11 Temperature: 1.200000 Total energy: -431.134930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677825 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.756 local terms energy: -115.745700 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 8.543 (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: 11 Temperature: 1.250000 Total energy: -454.191691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055751 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.594 local terms energy: -125.938448 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -534.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.950589 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.465 local terms energy: -147.424544 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -519.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915445 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.359 local terms energy: -146.289433 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -522.246496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198771 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.097 local terms energy: -147.400876 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -460.211521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.211521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.306963 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -121.226 Base-Backbone interact. energy: 0.058 local terms energy: -128.830481 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 4.095 (S_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: 12 Temperature: 1.200000 Total energy: -475.920705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.866124 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.487 local terms energy: -126.111784 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -441.124782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.124782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.669855 (E_RNA) where: Base-Base interactions energy: -323.307 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.703 local terms energy: -129.937551 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341110 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.838 local terms energy: -98.381270 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -545.292709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409288 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.436 local terms energy: -152.376300 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.996739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408707 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.653 local terms energy: -149.621115 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -530.562306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539195 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.767 local terms energy: -142.945378 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -493.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584079 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.261 local terms energy: -141.172459 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -468.494921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.494921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.335086 (E_RNA) where: Base-Base interactions energy: -345.178 where: short stacking energy: -126.449 Base-Backbone interact. energy: 0.762 local terms energy: -128.919488 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -414.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.133487 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -122.215 Base-Backbone interact. energy: 3.688 local terms energy: -109.877468 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199733 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -110.197 Base-Backbone interact. energy: 1.887 local terms energy: -102.362523 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -538.158169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529786 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -146.694 Base-Backbone interact. energy: 0.505 local terms energy: -154.297934 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -532.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444880 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.601 local terms energy: -142.450185 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -547.987982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.624091 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.199 local terms energy: -138.363058 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.517630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546242 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.787 local terms energy: -141.846614 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -452.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.014457 (E_RNA) where: Base-Base interactions energy: -332.971 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.240 local terms energy: -123.803971 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -411.984993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.984993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.259679 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -114.315 Base-Backbone interact. energy: -1.665 local terms energy: -101.888402 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -393.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385728 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.513 local terms energy: -122.754797 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -546.019528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974579 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -145.800 Base-Backbone interact. energy: -1.137 local terms energy: -148.464426 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.751230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952340 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.149 local terms energy: -160.461160 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -527.485819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834709 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -145.872 Base-Backbone interact. energy: -1.234 local terms energy: -136.612861 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -518.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.636599 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.936 local terms energy: -153.504127 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908017 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -132.252 Base-Backbone interact. energy: 0.696 local terms energy: -140.875193 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -453.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736649 (E_RNA) where: Base-Base interactions energy: -348.366 where: short stacking energy: -133.240 Base-Backbone interact. energy: 0.008 local terms energy: -112.378347 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -418.647039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.647039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334403 (E_RNA) where: Base-Base interactions energy: -310.674 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.548 local terms energy: -114.374949 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038957 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.227 local terms energy: -116.608746 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -555.614334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919089 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.109 local terms energy: -157.251244 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -542.681626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748167 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -144.248 Base-Backbone interact. energy: 0.096 local terms energy: -146.708572 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -527.726057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817080 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.206 local terms energy: -146.593681 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.062495 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.369 local terms energy: -138.958877 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727045 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.093 local terms energy: -126.925108 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775241 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.352 local terms energy: -126.483931 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 6.290 (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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -456.945189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.945189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.427014 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -124.682 Base-Backbone interact. energy: 1.075 local terms energy: -130.347750 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 6.482 (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: 16 Temperature: 1.300000 Total energy: -432.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.109310 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -118.878 Base-Backbone interact. energy: 0.878 local terms energy: -116.351100 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -420.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742085 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.320 local terms energy: -118.116718 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 11.114 (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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -562.446335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550058 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.139 local terms energy: -153.362421 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868555 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.832 local terms energy: -142.532581 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823587 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.633 local terms energy: -141.777815 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097717 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.093 local terms energy: -134.766932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -512.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954836 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.140 local terms energy: -128.964956 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -471.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711554 (E_RNA) where: Base-Base interactions energy: -346.055 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.322 local terms energy: -131.333947 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -451.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985133 (E_RNA) where: Base-Base interactions energy: -344.040 where: short stacking energy: -122.853 Base-Backbone interact. energy: 3.382 local terms energy: -115.327170 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -437.523519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.523519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.731879 (E_RNA) where: Base-Base interactions energy: -316.818 where: short stacking energy: -126.666 Base-Backbone interact. energy: 1.015 local terms energy: -125.928896 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -409.914594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106600 (E_RNA) where: Base-Base interactions energy: -312.075 where: short stacking energy: -115.701 Base-Backbone interact. energy: 0.048 local terms energy: -104.079947 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.510365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567025 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -153.989 Base-Backbone interact. energy: -1.316 local terms energy: -142.483022 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -549.293644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559010 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -146.230 Base-Backbone interact. energy: 0.969 local terms energy: -141.335424 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -40.572 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -519.498205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623125 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.772 local terms energy: -134.693307 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -39.420 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.021650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901101 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.041 local terms energy: -132.934350 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -517.470440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.470440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242796 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.257 local terms energy: -150.929036 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 6.772 (S_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: 18 Temperature: 1.150000 Total energy: -479.585232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274297 (E_RNA) where: Base-Base interactions energy: -346.780 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.039 local terms energy: -139.533239 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -458.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428834 (E_RNA) where: Base-Base interactions energy: -344.793 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.433 local terms energy: -119.202671 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.194 (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: 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: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -428.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.950665 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -117.697 Base-Backbone interact. energy: 1.394 local terms energy: -126.356587 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -404.095507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.095507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.408358 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.089 local terms energy: -114.871244 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 8.313 (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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -558.147156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251668 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.467 local terms energy: -142.766869 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -547.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195992 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.145 local terms energy: -145.025723 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -535.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451360 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.293 local terms energy: -138.458178 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -526.598251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.598251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480472 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.168 local terms energy: -143.034349 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.500 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022116 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.136 local terms energy: -129.251846 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -488.188240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054213 (E_RNA) where: Base-Base interactions energy: -353.779 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.879 local terms energy: -140.397049 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 6.866 (S_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: 19 Temperature: 1.200000 Total energy: -474.950601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675346 (E_RNA) where: Base-Base interactions energy: -346.463 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.056 local terms energy: -133.157102 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -455.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126756 (E_RNA) where: Base-Base interactions energy: -346.610 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.179 local terms energy: -115.338194 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -378.786593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.786593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119318 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.149 local terms energy: -106.046375 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -557.712791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224485 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.537 local terms energy: -151.659936 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -553.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936001 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -147.217 Base-Backbone interact. energy: 0.645 local terms energy: -146.826867 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.967 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -526.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414648 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.526 local terms energy: -147.753628 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 5.051 (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: 20 Temperature: 1.050000 Total energy: -512.464847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054358 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.097 local terms energy: -138.438884 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -481.111158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918728 (E_RNA) where: Base-Base interactions energy: -347.859 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.677 local terms energy: -137.383370 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 4.808 (S_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: 20 Temperature: 1.150000 Total energy: -472.829139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751294 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.296 local terms energy: -126.821121 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 7.922 (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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -476.743552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.743552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130914 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.061 local terms energy: -131.441311 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -471.398956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.398956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593240 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.503 local terms energy: -119.642420 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -404.972069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.136308 (E_RNA) where: Base-Base interactions energy: -302.688 where: short stacking energy: -112.586 Base-Backbone interact. energy: 0.240 local terms energy: -107.688599 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 5.164 (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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -576.270824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310702 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -159.745 Base-Backbone interact. energy: -1.124 local terms energy: -148.304306 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -554.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124331 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.162 local terms energy: -153.517825 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.455595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008191 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.349 local terms energy: -149.518141 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -519.139530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.921845 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.087 local terms energy: -146.026256 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -508.367559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.367559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925233 (E_RNA) where: Base-Base interactions energy: -363.336 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.179 local terms energy: -147.410407 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -482.860729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.860729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892999 (E_RNA) where: Base-Base interactions energy: -357.958 where: short stacking energy: -135.192 Base-Backbone interact. energy: 0.167 local terms energy: -133.101845 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -37.286 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -464.195517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191121 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -131.378 Base-Backbone interact. energy: 5.813 local terms energy: -125.144386 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 2.996 (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: 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -432.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.807114 (E_RNA) where: Base-Base interactions energy: -313.261 where: short stacking energy: -116.501 Base-Backbone interact. energy: 1.001 local terms energy: -126.546675 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -404.607687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.607687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.533610 (E_RNA) where: Base-Base interactions energy: -299.257 where: short stacking energy: -108.576 Base-Backbone interact. energy: 3.778 local terms energy: -119.055111 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -571.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895167 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.362 local terms energy: -153.551193 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.078 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -542.884402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.884402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917470 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.181 local terms energy: -140.556588 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -41.208 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -525.153195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555825 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -149.234 Base-Backbone interact. energy: 0.113 local terms energy: -143.579077 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -516.569265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.569265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.641678 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.355 local terms energy: -144.201336 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 2.072 (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: 22 Temperature: 1.100000 Total energy: -488.094288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522253 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.506 local terms energy: -139.945810 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 6.428 (S_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: 22 Temperature: 1.150000 Total energy: -497.229778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.744275 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.216 local terms energy: -136.810900 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.216407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.304581 (E_RNA) where: Base-Base interactions energy: -349.398 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.136 local terms energy: -124.770397 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 6.088 (S_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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -428.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.585212 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -119.028 Base-Backbone interact. energy: -1.071 local terms energy: -105.212632 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 5.308 (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: 22 Temperature: 1.350000 Total energy: -401.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.869209 (E_RNA) where: Base-Base interactions energy: -297.052 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.605 local terms energy: -115.212349 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 11.456 (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: 23 Temperature: 0.900000 Total energy: -577.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473295 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -162.725 Base-Backbone interact. energy: -1.109 local terms energy: -151.548863 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.898 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -550.444699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582014 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.098 local terms energy: -150.589297 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 3.137 (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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.068913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664261 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.102 local terms energy: -153.953772 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.414965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767022 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.918 local terms energy: -128.614725 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -476.637579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.637579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.599364 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.044 local terms energy: -137.036793 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 3.962 (S_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: 23 Temperature: 1.150000 Total energy: -496.041100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.721368 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -128.676 Base-Backbone interact. energy: 0.805 local terms energy: -141.096746 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -481.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.487213 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -135.640 Base-Backbone interact. energy: 1.017 local terms energy: -128.798838 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 6.451 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -469.500549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.227078 (E_RNA) where: Base-Base interactions energy: -338.703 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.022 local terms energy: -135.502352 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -449.940272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.940272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260630 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -125.231 Base-Backbone interact. energy: -0.057 local terms energy: -122.119942 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 6.320 (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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -389.209238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.209238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950840 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -109.498 Base-Backbone interact. energy: 0.722 local terms energy: -108.385267 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -583.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678255 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -160.480 Base-Backbone interact. energy: 1.231 local terms energy: -155.197659 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -543.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150584 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.127 local terms energy: -157.342879 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.500 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -533.371294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.103068 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.024 local terms energy: -144.995713 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 4.732 (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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.692833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.238084 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.616 local terms energy: -137.838297 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 5.545 (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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -503.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423915 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -147.111 Base-Backbone interact. energy: 0.708 local terms energy: -128.923545 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.831 (S_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: -466.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.707341 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.428 local terms energy: -139.981823 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -493.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050855 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -145.584 Base-Backbone interact. energy: 2.160 local terms energy: -131.052734 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -470.689045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.689045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.143812 (E_RNA) where: Base-Base interactions energy: -347.125 where: short stacking energy: -127.037 Base-Backbone interact. energy: 3.747 local terms energy: -129.765931 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -426.812723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.812723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.537610 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.097 local terms energy: -110.367210 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 4.725 (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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -395.341492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.341492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.542502 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.448 local terms energy: -112.102734 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -577.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025385 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.999 local terms energy: -144.320362 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -43.332 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.211968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864626 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.127 local terms energy: -139.694117 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 2.653 (S_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: 25 Temperature: 1.000000 Total energy: -531.775271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.775271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492561 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.369 local terms energy: -136.646739 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -43.020 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -517.583393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338792 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -140.844 Base-Backbone interact. energy: 0.581 local terms energy: -144.314331 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -522.480309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253082 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -148.399 Base-Backbone interact. energy: -1.234 local terms energy: -134.710288 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 2.773 (S_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: 25 Temperature: 1.150000 Total energy: -501.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783766 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.158 local terms energy: -148.702598 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -447.367638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.367638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326299 (E_RNA) where: Base-Base interactions energy: -321.937 where: short stacking energy: -105.838 Base-Backbone interact. energy: 0.712 local terms energy: -129.100723 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 2.959 (S_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: 25 Temperature: 1.250000 Total energy: -443.065082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.163547 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.088 local terms energy: -117.181416 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -443.604685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864026 (E_RNA) where: Base-Base interactions energy: -320.464 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.346 local terms energy: -128.053792 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 5.259 (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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -386.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.631629 (E_RNA) where: Base-Base interactions energy: -296.405 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.366 local terms energy: -98.861002 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -584.163163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238919 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.166 local terms energy: -148.339932 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -47.026 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.968289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.968289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513752 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.170 local terms energy: -146.154338 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -537.293245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.293245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494992 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -154.240 Base-Backbone interact. energy: 0.659 local terms energy: -144.205073 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -36.933 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -521.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165151 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.286 local terms energy: -142.425819 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 2.380 (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: 26 Temperature: 1.100000 Total energy: -505.526979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678351 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -138.387 Base-Backbone interact. energy: 0.491 local terms energy: -135.801279 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -507.708173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.821614 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.367 local terms energy: -136.782362 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -464.172706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525792 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.430 local terms energy: -131.995262 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -427.392006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.392006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719763 (E_RNA) where: Base-Base interactions energy: -308.080 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.054 local terms energy: -124.586070 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 5.328 (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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.401020 (E_RNA) where: Base-Base interactions energy: -326.293 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.041 local terms energy: -116.066813 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 3.059 (S_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: 26 Temperature: 1.350000 Total energy: -421.864147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.864147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.396978 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -113.577 Base-Backbone interact. energy: 0.360 local terms energy: -112.065551 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -574.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900534 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.664 local terms energy: -151.298758 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -45.476 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -541.715519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033300 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.255 local terms energy: -134.078554 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -538.699995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588070 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -144.845 Base-Backbone interact. energy: 2.229 local terms energy: -141.471665 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.990760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.812257 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.161 local terms energy: -142.603543 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.628838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996539 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.623 local terms energy: -141.634924 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -517.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.946311 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -144.691 Base-Backbone interact. energy: -1.138 local terms energy: -137.214332 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -476.923686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.923686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571804 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.865 local terms energy: -144.615584 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -440.028683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.028683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.818542 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.090 local terms energy: -123.516663 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 3.790 (S_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: 27 Temperature: 1.300000 Total energy: -424.499445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.499445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083232 (E_RNA) where: Base-Base interactions energy: -303.891 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.059 local terms energy: -127.133512 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -388.705388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.705388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.767165 (E_RNA) where: Base-Base interactions energy: -289.292 where: short stacking energy: -109.202 Base-Backbone interact. energy: 8.639 local terms energy: -113.113655 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -589.955112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166609 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.405 local terms energy: -165.761712 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -534.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078026 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -146.757 Base-Backbone interact. energy: 1.873 local terms energy: -136.942493 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -523.828692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.959135 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -146.228 Base-Backbone interact. energy: -1.448 local terms energy: -146.632376 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -530.952906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559382 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.055 local terms energy: -139.159742 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.602 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -533.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.460534 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -146.519 Base-Backbone interact. energy: 0.062 local terms energy: -139.627971 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.977725 (E_RNA) where: Base-Base interactions energy: -370.513 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.035 local terms energy: -136.429702 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.296 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -452.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.780894 (E_RNA) where: Base-Base interactions energy: -335.109 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.425 local terms energy: -121.247113 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -482.375893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.375893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.048866 (E_RNA) where: Base-Base interactions energy: -345.750 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.182 local terms energy: -137.116051 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -414.321140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.321140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.957012 (E_RNA) where: Base-Base interactions energy: -314.212 where: short stacking energy: -109.872 Base-Backbone interact. energy: -0.080 local terms energy: -108.665920 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -423.629764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.629764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.126580 (E_RNA) where: Base-Base interactions energy: -312.877 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.085 local terms energy: -118.164628 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -577.999453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283906 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.062 local terms energy: -157.232882 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -542.064418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.064418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209842 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -148.219 Base-Backbone interact. energy: -1.323 local terms energy: -145.811061 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -534.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.237921 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.136 local terms energy: -147.159267 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -524.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000132 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.039 local terms energy: -145.367225 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -40.155 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -532.651740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734290 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.037 local terms energy: -138.296191 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.328 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -505.530448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.530448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908656 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -138.855 Base-Backbone interact. energy: 0.006 local terms energy: -135.627924 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -440.656829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.180188 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.028 local terms energy: -109.991321 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 5.523 (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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -475.257193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.257193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.594908 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -131.708 Base-Backbone interact. energy: -0.118 local terms energy: -116.905038 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 2.338 (S_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: 29 Temperature: 1.300000 Total energy: -418.174576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.174576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881009 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.133 local terms energy: -123.550794 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 3.706 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -425.293775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.293775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.828532 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.144 local terms energy: -127.613823 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -592.076791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289742 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.329 local terms energy: -164.377316 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.622 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -546.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705320 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -155.626 Base-Backbone interact. energy: 0.797 local terms energy: -144.964392 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -534.226946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007885 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -146.956 Base-Backbone interact. energy: -2.179 local terms energy: -145.450854 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -535.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197648 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.109 local terms energy: -142.816496 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -40.253 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -525.022127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726103 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.140 local terms energy: -145.981037 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.704 (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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -510.306791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.306791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710239 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -149.742 Base-Backbone interact. energy: 0.231 local terms energy: -121.125488 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -481.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.836390 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.556 local terms energy: -127.715185 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -427.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.490274 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.385 local terms energy: -123.910400 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 2.676 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -450.602435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.602435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244471 (E_RNA) where: Base-Base interactions energy: -322.446 where: short stacking energy: -123.322 Base-Backbone interact. energy: 0.313 local terms energy: -133.111661 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -386.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.609016 (E_RNA) where: Base-Base interactions energy: -292.107 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.532 local terms energy: -105.970183 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 11.968 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.905071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036104 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.056 local terms energy: -154.591273 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -544.278870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.968478 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -152.459 Base-Backbone interact. energy: 3.014 local terms energy: -152.451389 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 4.690 (S_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: 31 Temperature: 1.000000 Total energy: -535.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278329 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.337 local terms energy: -150.719771 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -534.883221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511385 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.111 local terms energy: -148.755856 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.536524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.536524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.254458 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -136.680 Base-Backbone interact. energy: 1.654 local terms energy: -143.897858 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.973 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -527.798969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976949 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.145 local terms energy: -148.870804 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -507.197030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651710 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.091 local terms energy: -143.037697 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -416.635411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.635411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.556633 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -110.376 Base-Backbone interact. energy: 1.294 local terms energy: -119.905876 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -444.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.005780 (E_RNA) where: Base-Base interactions energy: -335.356 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.641 local terms energy: -115.008804 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -33.146 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -395.510728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.510728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.707288 (E_RNA) where: Base-Base interactions energy: -308.804 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.833 local terms energy: -105.070378 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 19.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.924440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266274 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.052 local terms energy: -160.773806 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -51.884 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -541.224994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733433 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.344 local terms energy: -155.204119 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -541.907543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.907543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156446 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.063 local terms energy: -146.069675 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -41.713 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172025 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.590 local terms energy: -143.573948 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.987 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -518.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.217629 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.483 local terms energy: -134.661597 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.327 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -521.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138477 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -146.284 Base-Backbone interact. energy: 1.146 local terms energy: -144.325274 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -515.231681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965089 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.154 local terms energy: -125.529864 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -428.298736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.298736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.845819 (E_RNA) where: Base-Base interactions energy: -319.277 where: short stacking energy: -117.939 Base-Backbone interact. energy: 2.153 local terms energy: -119.722151 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -452.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579409 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -123.845 Base-Backbone interact. energy: 1.659 local terms energy: -115.498278 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -374.008254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.008254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109869 (E_RNA) where: Base-Base interactions energy: -287.845 where: short stacking energy: -104.128 Base-Backbone interact. energy: -0.899 local terms energy: -96.365579 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 11.102 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.044446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179620 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.006 local terms energy: -164.843933 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -550.966041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086882 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -156.859 Base-Backbone interact. energy: 3.584 local terms energy: -145.693344 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 2.121 (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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -536.071469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305986 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.283 local terms energy: -139.040698 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -532.280875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535484 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.408 local terms energy: -135.977420 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -532.760258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.760258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668804 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -138.877 Base-Backbone interact. energy: 2.593 local terms energy: -146.629016 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -522.851641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128301 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.048 local terms energy: -143.965605 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.129 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -508.086412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057706 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -144.470 Base-Backbone interact. energy: 0.587 local terms energy: -132.307686 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -477.332226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.332226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346753 (E_RNA) where: Base-Base interactions energy: -349.626 where: short stacking energy: -127.748 Base-Backbone interact. energy: 1.159 local terms energy: -131.879541 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -399.185699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.185699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.600164 (E_RNA) where: Base-Base interactions energy: -316.122 where: short stacking energy: -115.583 Base-Backbone interact. energy: 5.358 local terms energy: -98.836207 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 10.414 (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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -364.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.123035 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -92.555 Base-Backbone interact. energy: -1.470 local terms energy: -108.356563 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 13.109 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -608.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049471 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.007 local terms energy: -167.326950 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -51.410 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: 34 Temperature: 0.950000 Total energy: -550.465594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596294 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.752 local terms energy: -142.402915 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729374 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -143.658 Base-Backbone interact. energy: 1.555 local terms energy: -145.732385 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -539.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925916 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.531 local terms energy: -148.244473 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.054 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -527.542916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628024 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.419 local terms energy: -131.790588 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -526.771920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386289 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.396 local terms energy: -135.535365 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 2.614 (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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232794 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -137.080 Base-Backbone interact. energy: 2.529 local terms energy: -138.258552 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -491.670318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.740648 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -141.237 Base-Backbone interact. energy: 0.183 local terms energy: -122.512439 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -405.246596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.236055 (E_RNA) where: Base-Base interactions energy: -303.019 where: short stacking energy: -110.359 Base-Backbone interact. energy: 1.364 local terms energy: -111.581523 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -367.254156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.254156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055271 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.036 local terms energy: -112.806304 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 12.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -606.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188161 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.001 local terms energy: -162.705451 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.315 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -559.432577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054197 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.032 local terms energy: -144.811548 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -44.005 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -540.724038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.724038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.741799 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.424 local terms energy: -152.254590 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -520.356277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538484 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.053 local terms energy: -143.606211 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 3.182 (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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.926857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.926857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126637 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.071 local terms energy: -139.735790 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.283 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -523.435353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.435353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.330974 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -147.813 Base-Backbone interact. energy: 0.830 local terms energy: -136.217416 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -506.264640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007093 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.221 local terms energy: -143.217001 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -479.000626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485549 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -131.825 Base-Backbone interact. energy: 7.228 local terms energy: -123.548184 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -396.246818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.246818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.702118 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.507 local terms energy: -103.978106 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -2.004 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -375.363328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.763082 (E_RNA) where: Base-Base interactions energy: -273.520 where: short stacking energy: -104.330 Base-Backbone interact. energy: 1.173 local terms energy: -117.416092 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.551203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.574996 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.001 local terms energy: -161.287589 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -576.428908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610520 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.392 local terms energy: -158.673215 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -543.056518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633381 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.323 local terms energy: -141.857533 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.534 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.192905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827751 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.116 local terms energy: -147.965748 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -531.435156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.435156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.724615 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -151.728 Base-Backbone interact. energy: 8.505 local terms energy: -139.537023 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -512.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522404 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.624 local terms energy: -134.103407 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 1.702 (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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -520.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540958 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -141.589 Base-Backbone interact. energy: 0.308 local terms energy: -139.575510 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -492.927458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.927458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230040 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -133.503 Base-Backbone interact. energy: 0.160 local terms energy: -120.267242 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -33.489 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -385.285631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.285631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.915442 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.275 local terms energy: -127.295519 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -382.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.221903 (E_RNA) where: Base-Base interactions energy: -286.532 where: short stacking energy: -108.907 Base-Backbone interact. energy: 0.535 local terms energy: -107.225585 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.887845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.887845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035723 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.002 local terms energy: -161.899051 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -564.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520240 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.261 local terms energy: -150.038454 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -545.436139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279102 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.517 local terms energy: -152.109653 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -524.398343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.398343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915312 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.145 local terms energy: -133.336976 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.875 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -541.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023442 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -150.288 Base-Backbone interact. energy: 1.507 local terms energy: -137.562495 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -534.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266422 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.437 local terms energy: -148.184636 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -40.055 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: 37 Temperature: 1.200000 Total energy: -511.049324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.049324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250043 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.271 local terms energy: -134.560302 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -488.206129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170080 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.685 local terms energy: -125.540413 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -36.348 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -356.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935639 (E_RNA) where: Base-Base interactions energy: -268.161 where: short stacking energy: -107.191 Base-Backbone interact. energy: 1.251 local terms energy: -101.230215 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -366.511466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.511466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.712143 (E_RNA) where: Base-Base interactions energy: -273.287 where: short stacking energy: -108.893 Base-Backbone interact. energy: 0.270 local terms energy: -111.694922 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 18.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -603.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074122 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.239 local terms energy: -162.984887 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -572.192673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462097 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.266 local terms energy: -148.883472 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.128 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -533.255266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552161 (E_RNA) where: Base-Base interactions energy: -383.290 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.054 local terms energy: -154.315768 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 4.297 (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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -543.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878750 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.308 local terms energy: -146.734278 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -524.809705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930988 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.039 local terms energy: -134.160973 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -525.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978240 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -146.401 Base-Backbone interact. energy: 0.056 local terms energy: -134.432208 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -522.084844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396838 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.459 local terms energy: -137.528121 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -505.529514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.529514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317909 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.236 local terms energy: -126.868883 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -37.692 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -384.908247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.908247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.740689 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -104.981 Base-Backbone interact. energy: 2.964 local terms energy: -114.717779 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -348.681393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.681393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.574191 (E_RNA) where: Base-Base interactions energy: -271.611 where: short stacking energy: -95.524 Base-Backbone interact. energy: 0.145 local terms energy: -96.107746 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 18.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -610.717193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934476 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.001 local terms energy: -166.887320 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -582.010941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306639 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.248 local terms energy: -155.068896 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.157 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -530.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719345 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.283 local terms energy: -146.608264 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -526.134018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789851 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.406 local terms energy: -130.876093 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.325 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.904892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.904892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.315836 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.411 local terms energy: -135.556008 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -40.365 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -536.161331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576619 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -149.411 Base-Backbone interact. energy: 0.818 local terms energy: -140.386436 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -516.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116911 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -143.336 Base-Backbone interact. energy: -1.250 local terms energy: -136.181840 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -489.868505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.868505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691075 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -138.261 Base-Backbone interact. energy: -1.458 local terms energy: -116.195260 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -383.321799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.594250 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.342 local terms energy: -121.528737 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -329.829351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307187 (E_RNA) where: Base-Base interactions energy: -238.099 where: short stacking energy: -86.274 Base-Backbone interact. energy: 0.067 local terms energy: -111.275144 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 19.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670691 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.000 local terms energy: -169.721538 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.434611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628470 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.131 local terms energy: -156.274043 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.078057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956872 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -149.113 Base-Backbone interact. energy: -1.067 local terms energy: -144.521558 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -40.046 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.182080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542274 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.109 local terms energy: -141.073558 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -43.466 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -533.053497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506501 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.594 local terms energy: -139.449793 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -503.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590907 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -136.007 Base-Backbone interact. energy: 1.444 local terms energy: -134.127893 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -522.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281444 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.419 local terms energy: -135.183628 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -500.651624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.651624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.079187 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -139.863 Base-Backbone interact. energy: 1.721 local terms energy: -127.850389 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -394.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.753245 (E_RNA) where: Base-Base interactions energy: -310.562 where: short stacking energy: -105.866 Base-Backbone interact. energy: 3.903 local terms energy: -100.093491 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -349.175726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468130 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -96.400 Base-Backbone interact. energy: 4.588 local terms energy: -114.589764 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 15.292 (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: 41 Temperature: 0.900000 Total energy: -612.022004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034189 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.001 local terms energy: -164.809259 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -581.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023332 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.282 local terms energy: -153.885919 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -535.063957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.587959 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -144.893 Base-Backbone interact. energy: 3.065 local terms energy: -142.003948 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -542.031863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738127 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -150.975 Base-Backbone interact. energy: 0.204 local terms energy: -141.450404 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -533.057727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065509 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.059 local terms energy: -140.837184 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -541.131579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444210 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -150.776 Base-Backbone interact. energy: 0.971 local terms energy: -137.447077 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -504.492747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.277533 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -136.624 Base-Backbone interact. energy: -1.058 local terms energy: -127.844317 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -497.811991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609092 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -146.489 Base-Backbone interact. energy: 5.579 local terms energy: -117.807598 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -376.413477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.413477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853139 (E_RNA) where: Base-Base interactions energy: -287.707 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.246 local terms energy: -113.351952 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 24.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -334.653612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.653612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.832068 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -94.563 Base-Backbone interact. energy: 1.256 local terms energy: -104.992153 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 17.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -612.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457375 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.003 local terms energy: -166.041001 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954988 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.166 local terms energy: -151.772544 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.407 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -547.218092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336845 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -148.530 Base-Backbone interact. energy: 1.089 local terms energy: -145.793331 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -531.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608563 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.716 local terms energy: -150.931620 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.083 (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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -550.453502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044146 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.723 local terms energy: -141.587673 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -530.579268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.579268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.541209 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.111 local terms energy: -142.534983 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 2.962 (S_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: 42 Temperature: 1.200000 Total energy: -502.618093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.618093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289479 (E_RNA) where: Base-Base interactions energy: -381.518 where: short stacking energy: -146.664 Base-Backbone interact. energy: 1.602 local terms energy: -123.373683 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -503.495717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.495717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109501 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -136.892 Base-Backbone interact. energy: -1.253 local terms energy: -126.635590 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -371.994279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.994279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530515 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -120.371 Base-Backbone interact. energy: 0.591 local terms energy: -97.595080 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -349.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.757630 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.254 local terms energy: -107.206053 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 18.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -616.599380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.599380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.832570 (E_RNA) where: Base-Base interactions energy: -444.526 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -172.305842 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -594.024473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043964 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.003 local terms energy: -159.620320 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.792 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -546.392401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063865 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -145.776 Base-Backbone interact. energy: 0.773 local terms energy: -150.977929 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -569.285429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725021 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.542 local terms energy: -155.679896 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -516.280234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181909 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.482 local terms energy: -139.407964 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -529.479273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.984961 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.057 local terms energy: -141.869233 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -499.774011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269070 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -137.386 Base-Backbone interact. energy: 1.769 local terms energy: -129.800536 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -490.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579226 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -134.564 Base-Backbone interact. energy: 0.874 local terms energy: -136.407864 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -348.147416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739434 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.901 local terms energy: -97.677968 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -332.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.935214 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -92.152 Base-Backbone interact. energy: -2.627 local terms energy: -108.170524 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -600.538131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743420 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.005 local terms energy: -162.705485 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.234 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.850064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.086740 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.530 local terms energy: -164.066095 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.772 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.586038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665249 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -161.996 Base-Backbone interact. energy: -1.020 local terms energy: -153.421838 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -553.364969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022201 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.184 local terms energy: -140.264373 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -40.296 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.384559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119438 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.040 local terms energy: -139.561433 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 1.735 (S_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: 44 Temperature: 1.150000 Total energy: -534.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979565 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.122 local terms energy: -140.769865 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -515.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.973289 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -149.081 Base-Backbone interact. energy: 3.764 local terms energy: -136.021241 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -499.438323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.438323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359869 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -141.504 Base-Backbone interact. energy: 0.403 local terms energy: -129.381982 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -458.849942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.926656 (E_RNA) where: Base-Base interactions energy: -330.045 where: short stacking energy: -127.429 Base-Backbone interact. energy: 4.047 local terms energy: -139.929120 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -317.979305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.825329 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -87.974 Base-Backbone interact. energy: 1.147 local terms energy: -100.019295 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 12.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -612.176279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447380 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.002 local terms energy: -170.635315 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -599.499530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678562 (E_RNA) where: Base-Base interactions energy: -445.038 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.001 local terms energy: -154.639156 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165070 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.700 local terms energy: -141.042618 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -545.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665288 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -148.585 Base-Backbone interact. energy: 0.061 local terms energy: -142.353055 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -523.300161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592295 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.294 local terms energy: -140.871132 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -518.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625055 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.024 local terms energy: -133.829845 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -503.175594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.904939 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.436 local terms energy: -142.636716 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -487.185178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702002 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.231 local terms energy: -130.909350 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -492.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.747451 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -135.938 Base-Backbone interact. energy: 2.499 local terms energy: -132.056383 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -404.282036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.282036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.524954 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.169 local terms energy: -116.311689 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 15.243 (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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -615.761604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.887089 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.000 local terms energy: -167.626017 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -593.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981017 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.082 local terms energy: -154.742053 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -570.016194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.240130 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -153.061 Base-Backbone interact. energy: 0.187 local terms energy: -156.420239 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -41.419 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: 46 Temperature: 1.050000 Total energy: -567.673681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.969450 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.754 local terms energy: -146.904910 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.057265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.057265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009483 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.094 local terms energy: -126.969911 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.952 (S_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: 46 Temperature: 1.150000 Total energy: -551.259940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556492 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.236 local terms energy: -144.629511 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -475.967912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403194 (E_RNA) where: Base-Base interactions energy: -344.719 where: short stacking energy: -130.321 Base-Backbone interact. energy: -1.792 local terms energy: -136.892152 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -492.710453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796844 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -132.380 Base-Backbone interact. energy: 1.720 local terms energy: -132.690124 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -477.964720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607429 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -129.305 Base-Backbone interact. energy: 0.461 local terms energy: -121.979721 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -417.360651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.360651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.023328 (E_RNA) where: Base-Base interactions energy: -322.765 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.211 local terms energy: -110.047593 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 15.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -619.101536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.101536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.315756 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.000 local terms energy: -173.622243 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -595.660653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030118 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.002 local terms energy: -151.712552 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.206 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -566.168167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406527 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.364 local terms energy: -142.921025 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.054 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: 47 Temperature: 1.050000 Total energy: -565.719788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929175 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -156.042 Base-Backbone interact. energy: -1.050 local terms energy: -153.421953 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -536.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584023 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.550 local terms energy: -133.471846 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -538.729456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121401 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.196 local terms energy: -135.943832 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -469.215816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.215816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.055439 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.721 local terms energy: -120.571006 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -493.052864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.617325 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -144.350 Base-Backbone interact. energy: 1.518 local terms energy: -133.196238 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 3.564 (S_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: 47 Temperature: 1.300000 Total energy: -490.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573208 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.773 local terms energy: -119.742091 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -427.225895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.225895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.961175 (E_RNA) where: Base-Base interactions energy: -315.452 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.009 local terms energy: -123.499836 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 11.735 (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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -609.057841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.057841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190755 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -176.521 Base-Backbone interact. energy: -0.123 local terms energy: -162.187798 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.100 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -607.001404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.110332 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.645246 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -52.216 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -579.864447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917701 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -159.206 Base-Backbone interact. energy: 1.209 local terms energy: -151.088882 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -550.622921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319286 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.152 local terms energy: -143.391150 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -40.569 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -546.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972277 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.096 local terms energy: -144.595630 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -530.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.052310 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -148.322 Base-Backbone interact. energy: 2.262 local terms energy: -143.605900 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 2.052 (S_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: 48 Temperature: 1.200000 Total energy: -514.743590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487480 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -142.920 Base-Backbone interact. energy: 0.760 local terms energy: -136.996017 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -38.578 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -470.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.125836 (E_RNA) where: Base-Base interactions energy: -343.417 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.684 local terms energy: -138.393714 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -490.379334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.379334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984499 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -151.284 Base-Backbone interact. energy: 0.305 local terms energy: -122.365457 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -434.456968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.456968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.789837 (E_RNA) where: Base-Base interactions energy: -323.600 where: short stacking energy: -119.705 Base-Backbone interact. energy: 8.055 local terms energy: -134.244534 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 15.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -608.586002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844728 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -172.762552 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -610.255408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.441221 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.001 local terms energy: -168.040951 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -53.079 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -576.229256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506411 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.544 local terms energy: -154.836659 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -560.744474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086972 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.029 local terms energy: -151.245892 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -547.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165185 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -147.450 Base-Backbone interact. energy: -1.031 local terms energy: -148.282152 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -532.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495533 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.171 local terms energy: -138.369475 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -41.695 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -507.298931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566438 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -140.134 Base-Backbone interact. energy: 5.388 local terms energy: -135.327774 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -502.373805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390240 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -138.560 Base-Backbone interact. energy: -1.101 local terms energy: -127.148551 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.016 (S_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: -458.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.244031 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -140.076 Base-Backbone interact. energy: 2.548 local terms energy: -121.671509 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -424.581216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.562756 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.162 local terms energy: -121.462940 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 15.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.788686 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.122 local terms energy: -168.389535 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.462 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: 50 Temperature: 0.950000 Total energy: -604.153875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.153875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333866 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.002 local terms energy: -157.912188 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -577.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064715 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.222 local terms energy: -149.614799 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -556.421943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774115 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.041 local terms energy: -140.041526 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -43.793 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: 50 Temperature: 1.100000 Total energy: -543.481565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195402 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.454 local terms energy: -144.884320 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -532.547791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.152016 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.090 local terms energy: -135.851898 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -40.202 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -504.829788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.829788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709021 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.462 local terms energy: -137.365014 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -32.403 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -511.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.873258 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.115 local terms energy: -140.364639 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -458.482966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.208547 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -131.540 Base-Backbone interact. energy: 3.426 local terms energy: -123.769505 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 13.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -447.695319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.313157 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.329 local terms energy: -127.119727 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -613.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607262 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.006 local terms energy: -170.866105 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -615.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.003609 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -171.494290 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -570.196252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444976 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.158 local terms energy: -153.061012 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -567.201245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652328 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.444 local terms energy: -157.712055 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -45.671 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -555.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584872 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -154.464 Base-Backbone interact. energy: 2.776 local terms energy: -148.076366 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -530.415695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649648 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -152.708 Base-Backbone interact. energy: 2.407 local terms energy: -134.280601 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -533.583385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904115 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -145.066 Base-Backbone interact. energy: 6.047 local terms energy: -144.898350 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.658 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -509.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031668 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.016 local terms energy: -146.085130 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -463.355322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680443 (E_RNA) where: Base-Base interactions energy: -348.873 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.892 local terms energy: -130.915043 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -443.652165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.639561 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.905 local terms energy: -125.811943 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -619.847884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.847884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.053649 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.005 local terms energy: -177.484672 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -606.302891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512111 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.279 local terms energy: -166.889843 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.208559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342314 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.010 local terms energy: -147.444401 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -564.905333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177867 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.521 local terms energy: -154.902174 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -545.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469512 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -150.008 Base-Backbone interact. energy: 0.319 local terms energy: -143.097234 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.186 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -528.695239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681165 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -149.799 Base-Backbone interact. energy: 1.186 local terms energy: -134.642826 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.986 (S_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: 52 Temperature: 1.200000 Total energy: -513.836231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112665 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -143.741 Base-Backbone interact. energy: 2.810 local terms energy: -137.802757 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -506.125364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749331 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -136.194 Base-Backbone interact. energy: 2.012 local terms energy: -137.780132 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -440.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928637 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.249 local terms energy: -133.297289 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 15.122 (S_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: 52 Temperature: 1.350000 Total energy: -452.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843963 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.315 local terms energy: -124.868172 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -615.634308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.634308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.113966 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.041 local terms energy: -170.814795 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -609.425281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.490590 (E_RNA) where: Base-Base interactions energy: -450.274 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.004 local terms energy: -159.212613 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -565.967139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.021733 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.375 local terms energy: -145.885980 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -572.321002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827673 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.262 local terms energy: -162.512872 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -531.067563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014581 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.034 local terms energy: -144.057809 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -527.414058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862764 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -144.831 Base-Backbone interact. energy: 2.092 local terms energy: -134.736670 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -529.485803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325340 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -148.198 Base-Backbone interact. energy: 0.838 local terms energy: -147.207363 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -487.682503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.682503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.544290 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.730 local terms energy: -129.717804 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -482.501634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.501634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.871021 (E_RNA) where: Base-Base interactions energy: -352.357 where: short stacking energy: -130.927 Base-Backbone interact. energy: 3.603 local terms energy: -135.116590 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -447.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381886 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -132.287 Base-Backbone interact. energy: -1.388 local terms energy: -125.722589 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 18.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.010857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.010857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436735 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.001 local terms energy: -166.350771 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -52.367 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.860275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987774 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.143332 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.182 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.275047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543673 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.966 local terms energy: -151.366019 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -562.837964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013001 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.044 local terms energy: -139.914323 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -42.709 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -531.282824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.282824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770605 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -142.711 Base-Backbone interact. energy: -1.224 local terms energy: -139.516967 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.916 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -534.433070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.433070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001110 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.903 local terms energy: -138.504974 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -40.319 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -509.341823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.341823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955050 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.785 local terms energy: -127.401343 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -484.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219860 (E_RNA) where: Base-Base interactions energy: -363.012 where: short stacking energy: -134.173 Base-Backbone interact. energy: 0.232 local terms energy: -134.439084 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 12.330 (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: 54 Temperature: 1.300000 Total energy: -473.469730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.486917 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.924 local terms energy: -124.847486 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 19.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -456.888238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.888238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.860417 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.044 local terms energy: -123.993396 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -607.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258919 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.000 local terms energy: -160.837699 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.294086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559085 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.001 local terms energy: -151.706618 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.362 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -580.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741606 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.412 local terms energy: -152.713418 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -532.518698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668644 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.314 local terms energy: -133.463290 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.572 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -551.207956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.207956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001637 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.012 local terms energy: -135.286145 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -515.394021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897405 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.224 local terms energy: -132.827656 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -536.660490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.660490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017727 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -144.502 Base-Backbone interact. energy: 1.203 local terms energy: -138.419935 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -476.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386789 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -130.193 Base-Backbone interact. energy: 0.365 local terms energy: -134.822788 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 13.563 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -459.910923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.910923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811387 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -127.001 Base-Backbone interact. energy: 1.167 local terms energy: -132.931435 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 15.900 (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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -445.271099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.631707 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.406 local terms energy: -114.036349 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -620.787343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.787343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.047668 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -181.050 Base-Backbone interact. energy: -0.292 local terms energy: -170.739157 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -600.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839797 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.024 local terms energy: -158.815804 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -545.771886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224658 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -152.813 Base-Backbone interact. energy: 2.531 local terms energy: -137.815733 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.687 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -592.432994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745951 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.675 local terms energy: -162.735321 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -577.602011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748327 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -148.994388 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.903 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: 56 Temperature: 1.150000 Total energy: -508.796731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442682 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -137.253 Base-Backbone interact. energy: 1.282 local terms energy: -137.416684 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -518.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766151 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -140.622 Base-Backbone interact. energy: -1.050 local terms energy: -130.888684 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -469.718870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.718870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.872211 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.727 local terms energy: -127.643303 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -463.355315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.466576 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -134.182 Base-Backbone interact. energy: 1.744 local terms energy: -128.698826 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 16.111 (S_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: 56 Temperature: 1.350000 Total energy: -467.184557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271189 (E_RNA) where: Base-Base interactions energy: -343.678 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.812 local terms energy: -132.405568 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -614.047329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262422 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -171.804253 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -599.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477740 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.006 local terms energy: -161.895643 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -554.739482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148964 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -157.177 Base-Backbone interact. energy: 0.952 local terms energy: -143.985527 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -40.704 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -585.617407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.860919 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.214 local terms energy: -149.353731 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -561.713036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094161 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.263 local terms energy: -155.438741 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.381 (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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -517.330014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398981 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.298 local terms energy: -137.793335 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -518.543902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668569 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.481 local terms energy: -139.058912 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -475.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.048863 (E_RNA) where: Base-Base interactions energy: -356.248 where: short stacking energy: -129.374 Base-Backbone interact. energy: 1.769 local terms energy: -132.570053 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -464.422179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.422179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657375 (E_RNA) where: Base-Base interactions energy: -358.331 where: short stacking energy: -126.549 Base-Backbone interact. energy: 1.025 local terms energy: -122.351122 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 15.235 (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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -443.437661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.437661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.768578 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.197 local terms energy: -114.484357 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 13.331 (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: 58 Temperature: 0.900000 Total energy: -607.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713906 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.002 local terms energy: -164.477787 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -50.452 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -608.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.065141 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.002 local terms energy: -171.353693 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.407 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: 58 Temperature: 1.000000 Total energy: -596.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502726 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -163.013944 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.046 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -550.691726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675366 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -150.537 Base-Backbone interact. energy: 0.049 local terms energy: -151.958272 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -567.021784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315241 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.909 local terms energy: -149.523196 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -540.908652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369598 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.653 local terms energy: -145.609661 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -499.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856534 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.327 local terms energy: -132.816579 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -478.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.347638 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.152 local terms energy: -148.180572 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 13.736 (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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -478.908575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911687 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.453 local terms energy: -120.208979 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -464.526716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.526716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512644 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -130.302 Base-Backbone interact. energy: -0.744 local terms energy: -134.154256 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 16.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.904279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000912 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.002 local terms energy: -167.804402 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -603.430026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532317 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.003 local terms energy: -163.160810 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -596.541333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867015 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.000 local terms energy: -161.479655 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -577.728946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800663 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -163.014 Base-Backbone interact. energy: -1.297 local terms energy: -145.560359 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.546 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -530.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727460 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -136.681 Base-Backbone interact. energy: 0.649 local terms energy: -134.666932 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -36.628 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: 59 Temperature: 1.150000 Total energy: -541.049288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716375 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.858 local terms energy: -133.972743 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -503.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835665 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.586 local terms energy: -135.854150 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 1.331 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -484.778547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910334 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -145.048 Base-Backbone interact. energy: 0.881 local terms energy: -128.568535 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -458.890844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.890844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678463 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.328 local terms energy: -127.913039 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 12.788 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -441.571878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.571878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.655868 (E_RNA) where: Base-Base interactions energy: -336.016 where: short stacking energy: -123.102 Base-Backbone interact. energy: 1.318 local terms energy: -124.958354 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 18.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.658018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040187 (E_RNA) where: Base-Base interactions energy: -451.608 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.008 local terms energy: -158.424305 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.205 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -605.005716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119978 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.002 local terms energy: -165.911737 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -596.437461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738017 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.000 local terms energy: -153.567488 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -576.131065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349822 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.403 local terms energy: -155.479128 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -537.949415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421412 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.158 local terms energy: -133.025106 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -538.005605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114492 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.868 local terms energy: -133.055294 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -491.551034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.551034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878276 (E_RNA) where: Base-Base interactions energy: -362.171 where: short stacking energy: -141.810 Base-Backbone interact. energy: 0.644 local terms energy: -137.351632 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 7.327 (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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -502.799847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.652197 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.528 local terms energy: -131.114270 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -458.221332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.221332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782226 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.157 local terms energy: -125.362019 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 14.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -434.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.096374 (E_RNA) where: Base-Base interactions energy: -321.821 where: short stacking energy: -117.893 Base-Backbone interact. energy: -2.339 local terms energy: -126.936834 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 17.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -607.569817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.667559 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.004 local terms energy: -170.004627 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778782 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.002 local terms energy: -162.700202 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258161 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.011 local terms energy: -152.430316 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.738 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: 61 Temperature: 1.050000 Total energy: -575.250629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.590356 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.084 local terms energy: -160.402150 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.707825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080913 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -150.032 Base-Backbone interact. energy: 2.142 local terms energy: -131.994154 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -40.050 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -544.606581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076736 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -153.199 Base-Backbone interact. energy: 0.205 local terms energy: -137.539746 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -490.599374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664244 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -140.966 Base-Backbone interact. energy: 0.620 local terms energy: -133.717977 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -483.146791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.146791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.903503 (E_RNA) where: Base-Base interactions energy: -371.649 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.111 local terms energy: -126.452888 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 14.757 (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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -496.257498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.292125 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.324 local terms energy: -130.986571 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -427.055171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.055171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.292634 (E_RNA) where: Base-Base interactions energy: -327.662 where: short stacking energy: -127.331 Base-Backbone interact. energy: 3.945 local terms energy: -125.576251 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 22.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -608.506163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785575 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.000 local terms energy: -160.730869 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -600.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859035 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.002 local terms energy: -157.684534 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -591.563348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183219 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.807645 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.526120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684339 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -159.799 Base-Backbone interact. energy: 0.858 local terms energy: -144.126705 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -538.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870276 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -144.661 Base-Backbone interact. energy: 4.214 local terms energy: -141.800946 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -534.386604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665602 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.624 local terms energy: -137.952043 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -477.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071211 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.339 local terms energy: -133.810885 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 12.029 (S_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: 62 Temperature: 1.250000 Total energy: -468.515448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.515448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634485 (E_RNA) where: Base-Base interactions energy: -352.159 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.127 local terms energy: -126.348482 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 10.119 (S_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: 62 Temperature: 1.300000 Total energy: -486.515943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663551 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.247 local terms energy: -118.574169 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -35.161 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -425.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.556179 (E_RNA) where: Base-Base interactions energy: -334.661 where: short stacking energy: -129.911 Base-Backbone interact. energy: 2.784 local terms energy: -113.678789 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. 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: -616.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.520741 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.001 local terms energy: -168.746791 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.995590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523209 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.242 local terms energy: -163.187957 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.445 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -597.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029829 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.004 local terms energy: -167.993906 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.079 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -575.818940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175782 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.442 local terms energy: -151.513821 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -551.814167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590998 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.598 local terms energy: -145.322304 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.862687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479593 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -146.396 Base-Backbone interact. energy: 0.413 local terms energy: -138.765121 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -489.591923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196252 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -143.817 Base-Backbone interact. energy: 1.245 local terms energy: -138.515793 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -517.349958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901834 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.429 local terms energy: -134.228474 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -463.943615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.943615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.337532 (E_RNA) where: Base-Base interactions energy: -352.809 where: short stacking energy: -146.504 Base-Backbone interact. energy: 1.602 local terms energy: -122.131065 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 9.394 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -447.029059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233701 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -126.000 Base-Backbone interact. energy: 0.695 local terms energy: -131.397789 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 17.205 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.172784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.172784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308383 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.001 local terms energy: -164.401955 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.544 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.336155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390840 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.007 local terms energy: -164.051647 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.519 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -586.378671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972019 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.530 local terms energy: -156.305495 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -587.797608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009634 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.076 local terms energy: -151.300603 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.576718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294868 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -150.068 Base-Backbone interact. energy: 3.756 local terms energy: -140.265793 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.600 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -528.789575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545414 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -147.991 Base-Backbone interact. energy: 0.443 local terms energy: -139.925425 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.633 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -518.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.365865 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.768 local terms energy: -127.372161 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.099 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -458.808051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.808051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.690598 (E_RNA) where: Base-Base interactions energy: -348.025 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.390 local terms energy: -127.275181 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 16.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -472.663037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079287 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -136.066 Base-Backbone interact. energy: 0.092 local terms energy: -124.151522 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -452.236563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.880269 (E_RNA) where: Base-Base interactions energy: -352.398 where: short stacking energy: -133.468 Base-Backbone interact. energy: 6.170 local terms energy: -123.652586 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 17.644 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -606.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376216 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -177.174 Base-Backbone interact. energy: -0.023 local terms energy: -167.417394 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -583.012935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346855 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.299 local terms energy: -160.358821 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345523 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.282 local terms energy: -156.137736 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -555.717154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285125 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -157.320 Base-Backbone interact. energy: 2.121 local terms energy: -141.908064 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -581.808686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201863 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.002 local terms energy: -153.636342 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -538.315285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.315285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210316 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -146.868 Base-Backbone interact. energy: 0.586 local terms energy: -138.174438 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -529.229081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.229081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433593 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.408 local terms energy: -138.884147 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.318 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -480.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859186 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -135.496 Base-Backbone interact. energy: 2.126 local terms energy: -136.538002 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 12.973 (S_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: 65 Temperature: 1.300000 Total energy: -453.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.953155 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -132.898 Base-Backbone interact. energy: 0.774 local terms energy: -120.125455 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 8.887 (S_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: 65 Temperature: 1.350000 Total energy: -442.139268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.553445 (E_RNA) where: Base-Base interactions energy: -329.818 where: short stacking energy: -114.395 Base-Backbone interact. energy: 1.720 local terms energy: -131.455660 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 17.414 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.428668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.428668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.609501 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.041 local terms energy: -175.045683 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -582.612959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075527 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -167.196 Base-Backbone interact. energy: 1.070 local terms energy: -147.030598 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -600.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210521 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.003 local terms energy: -163.269577 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -559.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242426 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.333 local terms energy: -150.876549 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -41.882 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.860315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323021 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -153.239 Base-Backbone interact. energy: 3.151 local terms energy: -131.989056 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -573.938703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203337 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -143.732373 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -528.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474954 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -140.959 Base-Backbone interact. energy: -1.122 local terms energy: -135.623700 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -465.231675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.231675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564591 (E_RNA) where: Base-Base interactions energy: -345.623 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.227 local terms energy: -133.714394 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 14.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -463.388434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.388434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601636 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.432 local terms energy: -134.442450 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -466.255780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.329954 (E_RNA) where: Base-Base interactions energy: -337.335 where: short stacking energy: -124.378 Base-Backbone interact. energy: 2.048 local terms energy: -136.042702 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 5.074 (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: 67 Temperature: 0.900000 Total energy: -606.054859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318235 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.005 local terms energy: -160.945922 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.977954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.135447 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -166.662 Base-Backbone interact. energy: -1.180 local terms energy: -157.910281 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.705 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -601.582933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613357 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.216887 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -541.976643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520830 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -147.350 Base-Backbone interact. energy: 0.098 local terms energy: -144.205723 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -41.791 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.080256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654537 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -155.710 Base-Backbone interact. energy: 0.354 local terms energy: -140.477717 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -41.807 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -524.718315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219230 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -143.424 Base-Backbone interact. energy: 1.276 local terms energy: -139.356727 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.501 (S_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: 67 Temperature: 1.200000 Total energy: -570.639587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924967 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.030 local terms energy: -148.694131 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -476.100132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.100132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545496 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.739 local terms energy: -114.761326 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 17.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -459.404356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.404356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.879161 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.283 local terms energy: -114.276472 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -477.191505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.191505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209780 (E_RNA) where: Base-Base interactions energy: -350.034 where: short stacking energy: -135.310 Base-Backbone interact. energy: -1.100 local terms energy: -131.075261 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -612.791911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061429 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.710303 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979006 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.261 local terms energy: -159.324762 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.318010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444946 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -165.931931 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -546.104630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733129 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -155.146 Base-Backbone interact. energy: 5.406 local terms energy: -138.603205 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.404 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -541.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546346 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.361 local terms energy: -142.659176 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -44.937 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -536.919862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648865 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.583 local terms energy: -140.642838 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -567.386616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876201 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.003 local terms energy: -151.102183 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -459.932678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.932678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.928765 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.020 local terms energy: -126.587906 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 16.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -471.989338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.989338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.663824 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -136.186 Base-Backbone interact. energy: 1.473 local terms energy: -116.593038 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 14.674 (S_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: 68 Temperature: 1.350000 Total energy: -472.317137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.317137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.518493 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.300 local terms energy: -119.643298 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -616.925900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.931372 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.001 local terms energy: -165.804774 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -53.391 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -595.986709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437381 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.514020 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -580.166158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589181 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.422 local terms energy: -156.565225 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.233724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639319 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -151.257 Base-Backbone interact. energy: 2.381 local terms energy: -145.710955 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -40.661 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -535.216578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317838 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -149.589 Base-Backbone interact. energy: 0.233 local terms energy: -136.096504 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -579.615427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238505 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.006 local terms energy: -159.545364 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.623 (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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -519.277865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852757 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -145.714 Base-Backbone interact. energy: -1.340 local terms energy: -128.389574 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -480.828927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.056358 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -137.911 Base-Backbone interact. energy: 0.347 local terms energy: -130.586274 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 14.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -457.183215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851831 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.370 local terms energy: -122.319606 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 20.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -489.603084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720199 (E_RNA) where: Base-Base interactions energy: -358.314 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.057 local terms energy: -133.349189 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.117 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.704200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444107 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.041 local terms energy: -161.709224 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.733 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -607.629639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.786029 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.041 local terms energy: -161.463656 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.661 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -559.721112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433438 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -156.207 Base-Backbone interact. energy: 2.410 local terms energy: -156.502633 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -592.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116623 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -164.329 Base-Backbone interact. energy: 0.089 local terms energy: -158.578560 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -45.364 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -582.775811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849842 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.042 local terms energy: -156.972264 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -541.698518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028832 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -148.306 Base-Backbone interact. energy: 2.784 local terms energy: -144.869019 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -40.254 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: 70 Temperature: 1.200000 Total energy: -519.643860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750891 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -142.283 Base-Backbone interact. energy: 2.027 local terms energy: -139.710743 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.107 (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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -486.314301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.594082 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -143.209 Base-Backbone interact. energy: 0.109 local terms energy: -133.914029 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 13.280 (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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -499.405475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.405475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.477483 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.001 local terms energy: -131.940229 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -418.128268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.128268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.590959 (E_RNA) where: Base-Base interactions energy: -328.627 where: short stacking energy: -118.949 Base-Backbone interact. energy: 2.131 local terms energy: -107.094220 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 15.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -607.011671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.011671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155085 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.122 local terms energy: -165.090567 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -607.830757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.252163 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.214 local terms energy: -169.145607 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -51.113 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: 71 Temperature: 1.000000 Total energy: -554.056173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753740 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.200 local terms energy: -147.115610 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -44.730 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -589.928189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382635 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.000 local terms energy: -160.527712 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.049 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -568.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404244 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.881 local terms energy: -149.380406 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -521.615377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019039 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -143.554 Base-Backbone interact. energy: 3.902 local terms energy: -140.277249 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.518 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -531.862284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.862284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325474 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.998 local terms energy: -150.408583 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -40.421 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -511.767399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.767399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891728 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.317 local terms energy: -129.318179 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102240 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -129.952 Base-Backbone interact. energy: 4.378 local terms energy: -140.308473 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -418.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.065206 (E_RNA) where: Base-Base interactions energy: -301.572 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.645 local terms energy: -132.847776 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 16.351 (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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.591769 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.003 local terms energy: -166.980982 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -609.112983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142057 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.004 local terms energy: -158.868004 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.337 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189899 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.005 local terms energy: -164.803517 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -557.413768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609020 (E_RNA) where: Base-Base interactions energy: -412.035 where: short stacking energy: -150.050 Base-Backbone interact. energy: 1.666 local terms energy: -147.239601 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -42.160 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -531.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412556 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -142.079 Base-Backbone interact. energy: 4.236 local terms energy: -150.705806 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -557.198196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406770 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.572 local terms energy: -142.768864 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -537.283619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.099966 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.375 local terms energy: -146.601985 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -522.544010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964550 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -137.655 Base-Backbone interact. energy: 1.415 local terms energy: -144.374293 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -473.152681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517728 (E_RNA) where: Base-Base interactions energy: -357.043 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.537 local terms energy: -133.937362 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 18.365 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -453.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.623678 (E_RNA) where: Base-Base interactions energy: -362.134 where: short stacking energy: -138.336 Base-Backbone interact. energy: 2.922 local terms energy: -110.411517 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 15.973 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.198706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352089 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.001 local terms energy: -162.172983 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.546166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711702 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.000 local terms energy: -160.624350 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -598.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579445 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.156 local terms energy: -159.619612 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.866 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: 73 Temperature: 1.050000 Total energy: -553.080462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565229 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -148.164 Base-Backbone interact. energy: 2.442 local terms energy: -150.564889 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -544.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173971 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -143.583 Base-Backbone interact. energy: 2.934 local terms energy: -145.228289 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -556.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900968 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.335 local terms energy: -147.689255 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -555.440577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665764 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.590 local terms energy: -145.684232 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -513.400393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159083 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.385 local terms energy: -125.934990 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -39.634 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -460.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.082397 (E_RNA) where: Base-Base interactions energy: -348.548 where: short stacking energy: -125.636 Base-Backbone interact. energy: 0.346 local terms energy: -125.880654 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 13.430 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -459.683913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.683913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.352451 (E_RNA) where: Base-Base interactions energy: -355.160 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.543 local terms energy: -120.649174 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 17.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -601.966831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100460 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.002 local terms energy: -155.635467 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -606.310529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339670 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -166.929 Base-Backbone interact. energy: 0.744 local terms energy: -166.765360 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.655 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -593.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050560 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.005 local terms energy: -150.399148 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.177 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -546.986752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.593049 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -154.974 Base-Backbone interact. energy: 0.760 local terms energy: -136.847938 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -40.794 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -565.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282302 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.079 local terms energy: -148.108071 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -543.706855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037582 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.198 local terms energy: -135.566584 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -557.212517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591475 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.416 local terms energy: -154.188152 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -44.816 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: 74 Temperature: 1.250000 Total energy: -519.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242836 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -136.960 Base-Backbone interact. energy: 0.286 local terms energy: -137.559507 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -464.926383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.278564 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -137.306 Base-Backbone interact. energy: -2.023 local terms energy: -131.817304 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 14.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -442.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692915 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -120.103 Base-Backbone interact. energy: 3.664 local terms energy: -126.646779 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -610.794347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858491 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -172.513 Base-Backbone interact. energy: 0.327 local terms energy: -166.095943 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -610.784496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970282 (E_RNA) where: Base-Base interactions energy: -455.376 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.082 local terms energy: -155.512026 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -605.405332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495404 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.209234 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.134 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -589.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534309 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.001 local terms energy: -154.741451 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.910 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -546.890537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953113 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.744 local terms energy: -148.592904 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -562.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336595 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.580 local terms energy: -148.433855 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.775 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -526.506478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922961 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.591 local terms energy: -138.891049 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -40.963 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -518.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858177 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -147.473 Base-Backbone interact. energy: 1.554 local terms energy: -137.462378 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -469.632726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.719654 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.683 local terms energy: -137.871869 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 18.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -432.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.634569 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -126.363 Base-Backbone interact. energy: -1.182 local terms energy: -111.908363 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 18.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201068 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.000 local terms energy: -173.677532 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -612.858497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.858497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076665 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.001 local terms energy: -167.442637 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -594.385785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536444 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.000 local terms energy: -155.379584 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -599.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314946 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.042 local terms energy: -166.488109 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.540 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.172548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974400 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.183 local terms energy: -142.036487 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -37.789 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -563.465779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647135 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.154 local terms energy: -142.837114 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -44.595 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -501.808990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295092 (E_RNA) where: Base-Base interactions energy: -372.046 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.122 local terms energy: -132.126688 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 2.486 (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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -529.540470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.540470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256948 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -150.595 Base-Backbone interact. energy: 0.525 local terms energy: -136.153973 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.303 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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -463.627796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250640 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.779 local terms energy: -122.886776 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 14.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -433.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764749 (E_RNA) where: Base-Base interactions energy: -332.028 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.122 local terms energy: -118.858518 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 17.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.086936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436867 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.001 local terms energy: -165.496661 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -612.178096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.178096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296969 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.012 local terms energy: -162.959448 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.116 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: 77 Temperature: 1.000000 Total energy: -600.234646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699156 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -167.245957 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -593.642769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822598 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.003 local terms energy: -161.521141 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -545.375290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.082065 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -152.886 Base-Backbone interact. energy: 1.198 local terms energy: -144.002665 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -567.941567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146966 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -156.732 Base-Backbone interact. energy: -1.494 local terms energy: -153.784047 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -513.910839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.910839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517454 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.421 local terms energy: -130.324839 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -532.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752432 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -148.086 Base-Backbone interact. energy: 4.527 local terms energy: -145.810152 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -42.919 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -461.063064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.063064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773485 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -132.428 Base-Backbone interact. energy: 0.223 local terms energy: -126.117112 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 13.710 (S_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: 77 Temperature: 1.350000 Total energy: -432.051185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.968929 (E_RNA) where: Base-Base interactions energy: -329.894 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.997 local terms energy: -118.077920 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -612.891115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.891115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.032372 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -164.149582 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.248 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: 78 Temperature: 0.950000 Total energy: -604.252832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.252832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515611 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.762447 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -594.226084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344302 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -163.431174 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.614452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822148 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.001 local terms energy: -156.092770 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -571.559321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713223 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.251 local terms energy: -153.742690 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -42.238 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -541.964420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311252 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -154.713 Base-Backbone interact. energy: 0.883 local terms energy: -135.774700 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -535.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490591 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.372 local terms energy: -151.644930 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -518.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572808 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -149.610 Base-Backbone interact. energy: 0.477 local terms energy: -133.811233 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.269621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.684989 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -143.319 Base-Backbone interact. energy: 0.919 local terms energy: -126.559627 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 13.415 (S_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: 78 Temperature: 1.350000 Total energy: -424.755734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653564 (E_RNA) where: Base-Base interactions energy: -335.768 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.458 local terms energy: -105.050044 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 15.898 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.735808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000302 (E_RNA) where: Base-Base interactions energy: -447.199 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.000 local terms energy: -163.801359 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -49.829 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -603.507691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696256 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.575 local terms energy: -168.430647 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -604.077257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284102 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.000 local terms energy: -163.298723 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.665 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -599.196577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324779 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.000 local terms energy: -164.378366 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -572.533939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996670 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.133 local terms energy: -153.539788 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -528.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308353 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -150.765 Base-Backbone interact. energy: 0.321 local terms energy: -130.957722 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -37.003 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -525.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.190313 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -144.242 Base-Backbone interact. energy: 1.035 local terms energy: -145.518144 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -473.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.782897 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.848 local terms energy: -126.249938 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 14.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -500.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618439 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.501 local terms energy: -118.394258 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.247 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: 79 Temperature: 1.350000 Total energy: -448.741529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494744 (E_RNA) where: Base-Base interactions energy: -341.938 where: short stacking energy: -132.938 Base-Backbone interact. energy: 0.181 local terms energy: -125.737260 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 18.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238907 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.001 local terms energy: -169.906289 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.010224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276046 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.001 local terms energy: -164.101318 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.210 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.768113 (E_RNA) where: Base-Base interactions energy: -442.622 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -152.144890 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.726 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -597.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880815 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.003 local terms energy: -166.964430 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -534.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.257484 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -148.296 Base-Backbone interact. energy: 0.248 local terms energy: -145.317073 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -551.894398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329589 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -154.162 Base-Backbone interact. energy: 0.727 local terms energy: -140.603764 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.109 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -507.106836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572762 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.062 local terms energy: -131.186252 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -38.425 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -467.970613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.970613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438676 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -139.273 Base-Backbone interact. energy: 2.498 local terms energy: -137.480517 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 15.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -504.913640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391234 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -140.009 Base-Backbone interact. energy: 4.008 local terms energy: -126.367248 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -450.147969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.147969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564563 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -129.304 Base-Backbone interact. energy: 6.157 local terms energy: -133.408399 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 20.417 (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: 81 Temperature: 0.900000 Total energy: -613.772838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.772838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.865672 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.000 local terms energy: -167.038252 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.200884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.430404 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.017 local terms energy: -170.785012 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.388179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785643 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.001 local terms energy: -155.663401 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -52.202 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -599.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826761 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.005 local terms energy: -152.407764 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.670 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -540.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899802 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -151.476 Base-Backbone interact. energy: 1.707 local terms energy: -138.894930 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -522.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369053 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.543 local terms energy: -137.054129 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -549.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762552 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.257 local terms energy: -147.908611 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -528.545356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.545356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482040 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.575 local terms energy: -143.391022 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -461.399857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312669 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -137.375 Base-Backbone interact. energy: 1.382 local terms energy: -127.824150 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 14.913 (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: 81 Temperature: 1.350000 Total energy: -447.504537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.504537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429650 (E_RNA) where: Base-Base interactions energy: -338.238 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.910 local terms energy: -129.281860 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.198809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.814528 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.001 local terms energy: -170.537924 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.383 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.810468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897718 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.238 local terms energy: -164.068821 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -600.363527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929348 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.490 local terms energy: -164.031386 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.637 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -601.249478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407894 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.000 local terms energy: -164.825213 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -52.745 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: 82 Temperature: 1.100000 Total energy: -539.260629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.117892 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -149.568 Base-Backbone interact. energy: -1.119 local terms energy: -136.147045 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -528.267094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.919217 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -145.245 Base-Backbone interact. energy: 1.213 local terms energy: -130.221896 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -548.263395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934438 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.179 local terms energy: -145.791963 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -513.486438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809250 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.083 local terms energy: -122.951723 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.991 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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -466.991299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.400629 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -128.980 Base-Backbone interact. energy: 0.048 local terms energy: -129.389248 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -465.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396095 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -138.155 Base-Backbone interact. energy: 1.635 local terms energy: -128.718183 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.262276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574941 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.005 local terms energy: -165.982431 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.857 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -611.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.454977 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.002 local terms energy: -172.964527 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -596.252904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445810 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.001 local terms energy: -162.357362 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.765 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -592.378941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664709 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.002 local terms energy: -154.814376 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -552.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553384 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.190 local terms energy: -146.599143 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -556.567013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903594 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.382 local terms energy: -146.326338 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -521.087494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940322 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -147.122 Base-Backbone interact. energy: 0.067 local terms energy: -137.616397 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 1.853 (S_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: -514.031261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.031261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619842 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.104 local terms energy: -134.539320 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -38.088 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -470.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321807 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.525 local terms energy: -136.861646 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 19.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -433.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054902 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.125 local terms energy: -112.394109 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -612.597861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.597861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824197 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.000 local terms energy: -164.636733 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -604.172205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491916 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.013 local terms energy: -161.321992 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -602.594103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778493 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -161.980858 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -52.898 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -595.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017771 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.239 local terms energy: -160.557380 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -557.064335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373795 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.004 local terms energy: -130.895400 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -529.686320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.686320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213330 (E_RNA) where: Base-Base interactions energy: -385.898 where: short stacking energy: -144.067 Base-Backbone interact. energy: 2.377 local terms energy: -146.692046 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -40.718 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -504.020173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.020173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880505 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -138.386 Base-Backbone interact. energy: 0.224 local terms energy: -125.216201 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -491.792947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818021 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -139.952 Base-Backbone interact. energy: 0.608 local terms energy: -126.243607 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -465.995317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.995317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398798 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -127.880 Base-Backbone interact. energy: -1.371 local terms energy: -141.979659 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -457.598198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.911729 (E_RNA) where: Base-Base interactions energy: -345.788 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.227 local terms energy: -130.896552 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 19.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136961 (E_RNA) where: Base-Base interactions energy: -447.089 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.042 local terms energy: -165.005805 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -606.764435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853266 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.003 local terms energy: -166.297612 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -595.145687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214269 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -159.991531 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -567.739632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913930 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.072 local terms energy: -136.219882 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -49.412 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -584.584009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939673 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.002 local terms energy: -162.052552 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -534.241596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822000 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -152.942 Base-Backbone interact. energy: 1.576 local terms energy: -143.903218 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -41.987 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -517.744703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795026 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.712 local terms energy: -144.663356 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -40.022 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -498.117342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818510 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -140.125 Base-Backbone interact. energy: 0.398 local terms energy: -126.602337 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -439.499321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.499321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291089 (E_RNA) where: Base-Base interactions energy: -347.321 where: short stacking energy: -124.312 Base-Backbone interact. energy: 0.322 local terms energy: -108.292666 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -447.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489543 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.608 local terms energy: -129.282375 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 20.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.709209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.709209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876542 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.126 local terms energy: -167.642225 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -598.422248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676595 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.611581 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.629 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.615653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851996 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.003 local terms energy: -160.374713 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -564.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148795 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.612 local terms energy: -150.661537 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -46.552 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -579.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549099 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -153.268711 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -533.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.747608 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.405 local terms energy: -143.077963 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -40.140 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -510.283602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646207 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -141.096 Base-Backbone interact. energy: 1.078 local terms energy: -142.031673 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -503.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792529 (E_RNA) where: Base-Base interactions energy: -373.461 where: short stacking energy: -138.267 Base-Backbone interact. energy: 2.194 local terms energy: -134.525022 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -450.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692573 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -137.477 Base-Backbone interact. energy: 2.310 local terms energy: -132.851861 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -458.935673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.935673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334697 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -123.372 Base-Backbone interact. energy: 2.849 local terms energy: -126.840594 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 13.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -611.177811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225227 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.001 local terms energy: -169.750622 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.812607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895569 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -162.886899 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -594.538252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607769 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.005 local terms energy: -168.434614 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.316 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -590.482491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658561 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.042 local terms energy: -159.939250 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.723 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -552.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918850 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.004 local terms energy: -134.091830 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.176241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680724 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.221 local terms energy: -131.724213 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.448389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882539 (E_RNA) where: Base-Base interactions energy: -395.953 where: short stacking energy: -145.351 Base-Backbone interact. energy: 2.278 local terms energy: -131.208019 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.958 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -502.895389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976014 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -133.937 Base-Backbone interact. energy: 3.504 local terms energy: -129.295789 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -461.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.245918 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.131 local terms energy: -130.364569 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 20.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -468.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176410 (E_RNA) where: Base-Base interactions energy: -350.671 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.390 local terms energy: -135.384366 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.768988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050871 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.000 local terms energy: -174.930792 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.471835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657949 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -171.583733 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -586.621741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841614 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.005 local terms energy: -156.019552 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -589.511962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605971 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.289 local terms energy: -150.887989 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -552.139977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711723 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.085 local terms energy: -144.201046 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.682 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -539.755841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146630 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -150.444 Base-Backbone interact. energy: 0.249 local terms energy: -136.671692 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -523.803680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.803680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394318 (E_RNA) where: Base-Base interactions energy: -395.119 where: short stacking energy: -144.267 Base-Backbone interact. energy: 4.324 local terms energy: -133.599016 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.622 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -512.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645524 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -146.071 Base-Backbone interact. energy: 1.307 local terms energy: -115.756182 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.585 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -466.811242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.811242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.269819 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -134.133 Base-Backbone interact. energy: -1.883 local terms energy: -126.446204 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 18.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -450.349348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702145 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -136.576 Base-Backbone interact. energy: 2.516 local terms energy: -124.228314 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -617.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.950906 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.001 local terms energy: -169.372503 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.958864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217114 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.000 local terms energy: -170.501842 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.371 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.746502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886613 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.003 local terms energy: -162.518129 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.140 (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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -594.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220025 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.013 local terms energy: -164.800807 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.533 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -546.355873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934872 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -149.772 Base-Backbone interact. energy: 0.607 local terms energy: -151.383894 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -526.545954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059873 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.412 local terms energy: -135.001005 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -533.816516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422283 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.017 local terms energy: -144.271661 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.560 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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -515.753006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.542411 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.191 local terms energy: -124.079703 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.648 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: 89 Temperature: 1.300000 Total energy: -466.106645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.106645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104686 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -142.167 Base-Backbone interact. energy: 4.521 local terms energy: -122.176663 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -442.475546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.735751 (E_RNA) where: Base-Base interactions energy: -328.074 where: short stacking energy: -118.525 Base-Backbone interact. energy: 3.742 local terms energy: -135.404335 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 17.260 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401559 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.001 local terms energy: -166.507028 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -615.910134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.910134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114160 (E_RNA) where: Base-Base interactions energy: -449.255 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.001 local terms energy: -166.858759 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.092 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -604.579229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993855 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.163 local terms energy: -164.964438 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -589.002868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078139 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.001 local terms energy: -142.831788 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -554.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613319 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.642 local terms energy: -144.219904 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -43.659 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: 90 Temperature: 1.150000 Total energy: -526.948585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.948585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396361 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -151.840 Base-Backbone interact. energy: 4.348 local terms energy: -130.061834 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -552.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232163 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.002 local terms energy: -135.925190 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -501.869602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645029 (E_RNA) where: Base-Base interactions energy: -361.142 where: short stacking energy: -138.698 Base-Backbone interact. energy: 1.018 local terms energy: -144.521136 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -481.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252526 (E_RNA) where: Base-Base interactions energy: -367.270 where: short stacking energy: -136.409 Base-Backbone interact. energy: 2.301 local terms energy: -133.283521 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 17.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -451.754815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.806508 (E_RNA) where: Base-Base interactions energy: -337.105 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.895 local terms energy: -127.805614 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 14.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.831725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972277 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.162 local terms energy: -172.639002 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.891 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.558628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721408 (E_RNA) where: Base-Base interactions energy: -446.940 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.211 local terms energy: -155.570322 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -52.076 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: 91 Temperature: 1.000000 Total energy: -600.693704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803455 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.122 local terms energy: -158.229690 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.858 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: 91 Temperature: 1.050000 Total energy: -553.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968634 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -152.221 Base-Backbone interact. energy: 0.772 local terms energy: -141.404949 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -40.195 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524614 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.013 local terms energy: -154.162917 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -561.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923611 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.290 local terms energy: -145.955816 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -45.850 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -520.140560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.618551 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -145.907 Base-Backbone interact. energy: 3.458 local terms energy: -132.427502 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -38.179 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -511.580884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470013 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -142.223 Base-Backbone interact. energy: 4.958 local terms energy: -129.860659 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -454.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707463 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -138.240 Base-Backbone interact. energy: -1.280 local terms energy: -125.961870 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 18.492 (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: 91 Temperature: 1.350000 Total energy: -460.683575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507817 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.475 local terms energy: -141.768815 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 16.824 (S_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: 92 Temperature: 0.900000 Total energy: -612.156446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.156446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455260 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.283 local terms energy: -172.338436 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.472708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778286 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.020 local terms energy: -154.321189 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.364 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -594.737630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902598 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.002 local terms energy: -160.262585 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -52.295 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -556.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677870 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.033 local terms energy: -151.304144 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -584.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247957 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.007 local terms energy: -157.196022 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -575.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038381 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.004 local terms energy: -149.716848 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.265 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -526.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479951 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -152.509 Base-Backbone interact. energy: 3.580 local terms energy: -134.358951 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -40.906 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -504.071936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.071936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848939 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -140.775 Base-Backbone interact. energy: 1.934 local terms energy: -128.938437 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -472.060066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.060066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.240211 (E_RNA) where: Base-Base interactions energy: -363.671 where: short stacking energy: -137.812 Base-Backbone interact. energy: 0.044 local terms energy: -121.613252 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -454.871769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.871769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442049 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.018 local terms energy: -137.656518 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 21.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.618144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.618144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969220 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.122 local terms energy: -169.796983 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -607.346217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656578 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.042 local terms energy: -165.366110 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -591.510726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.510726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615657 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.041 local terms energy: -156.604614 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -589.536975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747987 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.002 local terms energy: -159.310048 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -544.558851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222118 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -151.687 Base-Backbone interact. energy: 0.824 local terms energy: -137.085293 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.621 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -539.609837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.316335 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -153.245 Base-Backbone interact. energy: 3.008 local terms energy: -141.643745 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -574.461026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840269 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.282 local terms energy: -146.130865 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.390 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.008463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.008463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.916629 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.913 local terms energy: -134.889996 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -476.244194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.244194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184173 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.637 local terms energy: -124.503157 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -444.967733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.967733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334275 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -130.322 Base-Backbone interact. energy: 2.612 local terms energy: -117.905739 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 21.367 (S_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: 94 Temperature: 0.900000 Total energy: -609.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394974 (E_RNA) where: Base-Base interactions energy: -452.801 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.002 local terms energy: -156.592282 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.309 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.583381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859343 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -156.742266 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.800 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -605.198069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381790 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.611285 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -593.711229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829269 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -160.542922 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.381 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: 94 Temperature: 1.100000 Total energy: -540.577466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187436 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -149.359 Base-Backbone interact. energy: 2.440 local terms energy: -139.710016 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -545.475749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971692 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -150.537 Base-Backbone interact. energy: 0.022 local terms energy: -141.273353 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -38.797 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -558.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566188 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -139.666381 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -522.821682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.821682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162357 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -147.697 Base-Backbone interact. energy: 1.228 local terms energy: -128.114691 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -499.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.713613 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.213 local terms energy: -141.951863 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 11.354 (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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -425.612553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.612553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779718 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -121.302 Base-Backbone interact. energy: 0.457 local terms energy: -126.212177 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 21.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.471470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643059 (E_RNA) where: Base-Base interactions energy: -447.156 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.123 local terms energy: -159.363763 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -602.562496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695491 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.003 local terms energy: -161.821197 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -604.770374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954703 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.028 local terms energy: -159.398967 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -588.624612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847218 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.043 local terms energy: -149.199227 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -547.461775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618240 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -152.929 Base-Backbone interact. energy: 0.723 local terms energy: -136.606369 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -581.630656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779043 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.002 local terms energy: -153.157173 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -524.606153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982308 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.694 local terms energy: -137.226306 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -41.676 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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -523.699198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.699198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636400 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.029 local terms energy: -142.399097 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -448.847420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.847420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251881 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.196 local terms energy: -114.825053 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 19.404 (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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -413.030802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.030802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.818134 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.684 local terms energy: -126.307283 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 21.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.959297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166905 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.290 local terms energy: -165.747114 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.021 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529608 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.003 local terms energy: -165.046140 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.022 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -600.380505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.493578 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -154.943069 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -45.919 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: 96 Temperature: 1.050000 Total energy: -591.381426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646424 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.002 local terms energy: -150.418598 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.723 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -580.826155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008363 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -159.923545 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.548 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: 96 Temperature: 1.150000 Total energy: -547.255774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719743 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.217 local terms energy: -137.356296 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -535.132087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837768 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -149.227 Base-Backbone interact. energy: 5.295 local terms energy: -147.730166 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -516.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916217 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -135.886 Base-Backbone interact. energy: 0.129 local terms energy: -133.352165 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -449.429831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.429831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.729819 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.387 local terms energy: -124.340115 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 15.300 (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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -443.849843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500578 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.209 local terms energy: -113.136572 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 20.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -618.466005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.466005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.568440 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.001 local terms energy: -166.477199 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -614.345382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.345382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464860 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.001 local terms energy: -168.134718 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.775 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: 97 Temperature: 1.000000 Total energy: -595.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224574 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.001 local terms energy: -155.054926 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.142121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.142121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433433 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.281 local terms energy: -152.947342 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -585.598967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.837864 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.852828 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -540.133201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491414 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.207 local terms energy: -148.250528 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -42.204 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -538.348885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968462 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.139 local terms energy: -136.449577 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -520.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.116473 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.630 local terms energy: -123.121099 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -463.624501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.624501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214492 (E_RNA) where: Base-Base interactions energy: -354.944 where: short stacking energy: -134.926 Base-Backbone interact. energy: 0.588 local terms energy: -129.859376 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 20.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -436.245235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.245235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.845809 (E_RNA) where: Base-Base interactions energy: -340.550 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.132 local terms energy: -119.163262 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 23.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -608.839236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.839236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972446 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.000 local terms energy: -164.094175 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.812 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -598.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.032445 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.122 local terms energy: -159.812431 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -598.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714528 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.003 local terms energy: -155.286018 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.652 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -585.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722598 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.042 local terms energy: -159.045517 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.415 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.156663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569740 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -153.939 Base-Backbone interact. energy: 2.823 local terms energy: -152.720291 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -41.168 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -577.998542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131622 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.041 local terms energy: -148.485849 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.946602 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -142.937 Base-Backbone interact. energy: 0.623 local terms energy: -134.380506 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -537.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707772 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.082 local terms energy: -133.566388 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -466.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276046 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.892 local terms energy: -125.421492 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -455.076615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.076615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.808236 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.870 local terms energy: -135.825517 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 21.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731283 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.245 local terms energy: -162.871937 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.754 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -605.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.574798 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.631 local terms energy: -159.777145 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.699 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -602.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127560 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -171.490 Base-Backbone interact. energy: 0.295 local terms energy: -155.418239 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.949 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.083167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316992 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.000 local terms energy: -156.023173 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -46.590 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -550.458616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487136 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -148.216 Base-Backbone interact. energy: 0.618 local terms energy: -157.068859 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -573.106099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584842 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.004 local terms energy: -154.095062 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -527.058129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677701 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.897 local terms energy: -136.910523 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -545.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349161 (E_RNA) where: Base-Base interactions energy: -402.215 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.176 local terms energy: -145.379955 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -476.602559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568290 (E_RNA) where: Base-Base interactions energy: -362.001 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.742 local terms energy: -127.903800 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -447.451070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.451070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.196286 (E_RNA) where: Base-Base interactions energy: -342.408 where: short stacking energy: -129.664 Base-Backbone interact. energy: 3.349 local terms energy: -129.137513 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 20.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -613.362614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.362614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460883 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.280 local terms energy: -174.661940 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.454 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: 100 Temperature: 0.950000 Total energy: -602.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.805629 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.182477 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.966 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: 100 Temperature: 1.000000 Total energy: -592.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802911 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.142313 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.647 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -595.019730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576754 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.000 local terms energy: -159.969120 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.328039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685636 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.002 local terms energy: -157.277262 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -539.152917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662893 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -150.897 Base-Backbone interact. energy: 0.533 local terms energy: -139.765093 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.115 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -548.085521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687433 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -153.430 Base-Backbone interact. energy: 0.996 local terms energy: -142.312111 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -518.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458897 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -137.632 Base-Backbone interact. energy: 0.012 local terms energy: -139.439104 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -447.078677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613370 (E_RNA) where: Base-Base interactions energy: -352.546 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.899 local terms energy: -118.168053 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 24.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -461.967305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.967305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391652 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -137.057 Base-Backbone interact. energy: 1.437 local terms energy: -123.772699 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -611.117863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200264 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.001 local terms energy: -172.959235 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.374 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: 101 Temperature: 0.950000 Total energy: -601.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748643 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -157.392146 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.438415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571244 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.044 local terms energy: -154.008750 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -584.901460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298476 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.281 local terms energy: -163.563771 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -572.243516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720657 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -145.958862 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.166 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -552.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106106 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.593 local terms energy: -150.355889 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.752162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.752162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576140 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.161 local terms energy: -130.757158 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -503.910751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.910751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.008365 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.292 local terms energy: -130.273869 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.699 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -454.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.343845 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -127.650 Base-Backbone interact. energy: -1.160 local terms energy: -124.910595 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 19.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -448.803717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.803717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.153009 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.224 local terms energy: -117.759695 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.200351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390340 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.043 local terms energy: -164.238917 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.734 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: 102 Temperature: 0.950000 Total energy: -602.170851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335730 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -159.556513 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -597.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324686 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.045 local terms energy: -165.747961 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.844 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -591.966128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130117 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -171.043 Base-Backbone interact. energy: 1.390 local terms energy: -157.071899 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.759 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: 102 Temperature: 1.100000 Total energy: -592.716943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939203 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.545663 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -534.782676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.435505 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.024 local terms energy: -138.478391 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -39.749 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -509.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288357 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.195 local terms energy: -142.323802 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -512.839321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337433 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.016 local terms energy: -128.212886 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.710 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -468.684580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.816903 (E_RNA) where: Base-Base interactions energy: -348.982 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.139 local terms energy: -139.002530 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -438.063550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.063550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764355 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -131.438 Base-Backbone interact. energy: -0.213 local terms energy: -114.344524 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 23.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -605.761413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193199 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.042 local terms energy: -165.446044 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.131 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -606.858390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.043571 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.011 local terms energy: -167.655049 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.341 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -593.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460825 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.003 local terms energy: -162.827318 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -593.056794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539018 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.304 local terms energy: -156.691065 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -582.857382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334413 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.282 local terms energy: -152.716561 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.676 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -548.444142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.444142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.637584 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.198 local terms energy: -138.153641 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -514.914122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825444 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.012 local terms energy: -131.479950 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.902 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -466.397238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.397238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389683 (E_RNA) where: Base-Base interactions energy: -350.639 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.328 local terms energy: -128.422595 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 12.992 (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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -484.857250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619237 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.032 local terms energy: -136.083812 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 2.762 (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: 103 Temperature: 1.350000 Total energy: -455.212448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.450115 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -131.004 Base-Backbone interact. energy: 0.328 local terms energy: -123.163140 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 23.238 (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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -611.442721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.442721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617097 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.135 local terms energy: -169.354812 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.653273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859610 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.002 local terms energy: -165.315820 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -587.961793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213203 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.002 local terms energy: -151.517401 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -601.795050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933165 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.003 local terms energy: -160.613400 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -583.677186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952500 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.002 local terms energy: -146.720603 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.555 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -561.315947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096945 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -159.152 Base-Backbone interact. energy: 1.003 local terms energy: -151.943706 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -490.964930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.964930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523751 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -143.676 Base-Backbone interact. energy: -1.368 local terms energy: -136.989455 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 16.559 (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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -492.413464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835141 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -147.410 Base-Backbone interact. energy: -1.047 local terms energy: -126.144739 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -536.492188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926476 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.002 local terms energy: -142.964701 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -44.843 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -472.568029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.959693 (E_RNA) where: Base-Base interactions energy: -354.102 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.014 local terms energy: -138.551594 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 19.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967587 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.001 local terms energy: -165.901041 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -609.315148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.315148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533831 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.866416 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.922 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: 105 Temperature: 1.000000 Total energy: -598.043663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468077 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -166.825 Base-Backbone interact. energy: 0.315 local terms energy: -162.255791 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.226113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411901 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -158.246904 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.803 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -590.319829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441455 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.433089 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.915 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -565.043197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616751 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.107 local terms energy: -158.952099 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -488.357751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.357751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506469 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.965 local terms energy: -133.800645 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 14.149 (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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -552.795028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901469 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.000 local terms energy: -149.176890 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.746 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -478.573538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.573538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.134683 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -129.890 Base-Backbone interact. energy: 0.289 local terms energy: -128.917627 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -452.443121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.792667 (E_RNA) where: Base-Base interactions energy: -344.438 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.027 local terms energy: -130.327900 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 22.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.562787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722424 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.001 local terms energy: -161.630511 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.548870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009318 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.043 local terms energy: -164.509887 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.215751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297660 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.001 local terms energy: -154.138073 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.691 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -596.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257438 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.143808 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.824 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: 106 Temperature: 1.100000 Total energy: -578.130654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433763 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.000 local terms energy: -149.572248 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -560.606341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287673 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.703 local terms energy: -142.203960 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -567.735954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.125972 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.045 local terms energy: -157.447034 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -476.197929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.738320 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -138.827 Base-Backbone interact. energy: 1.297 local terms energy: -127.257053 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 13.540 (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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -457.575230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115074 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -135.792 Base-Backbone interact. energy: 0.184 local terms energy: -134.919365 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 22.540 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -477.164447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099098 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.353 local terms energy: -129.316325 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.794426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.794426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111516 (E_RNA) where: Base-Base interactions energy: -451.265 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.002 local terms energy: -162.845370 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.572 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.085834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348006 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.003 local terms energy: -162.063799 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.412684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726046 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.005 local terms energy: -155.569138 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.787 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -586.506199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934773 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.003 local terms energy: -151.930712 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.873114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494112 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.244728 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.559 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -582.225278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588939 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.860138 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -547.186682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703405 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.264 local terms energy: -134.595763 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -475.813054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539144 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.050 local terms energy: -140.332569 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 23.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -451.167744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.167744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.867459 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -129.534 Base-Backbone interact. energy: 2.227 local terms energy: -128.888267 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -475.195402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145230 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.353 local terms energy: -125.795410 where: bonds (distance) C4'-P energy: -7.725 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -600.044487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224745 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -171.044 Base-Backbone interact. energy: 0.158 local terms energy: -160.834497 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.457 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.617632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.884087 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.018 local terms energy: -166.671886 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.796 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: 108 Temperature: 1.000000 Total energy: -595.224104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458368 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.001 local terms energy: -164.572679 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.747 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -599.105758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187495 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.004 local terms energy: -161.211113 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.004 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -587.058532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147805 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -160.354914 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.422 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -578.997068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228986 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.156 local terms energy: -154.989952 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.870 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -556.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589555 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.141 local terms energy: -137.449032 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -470.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.676337 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -131.833 Base-Backbone interact. energy: 3.495 local terms energy: -135.293145 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 23.597 (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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -480.272260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.629479 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -134.977 Base-Backbone interact. energy: 2.457 local terms energy: -145.683093 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -458.416027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.416027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899298 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -138.556 Base-Backbone interact. energy: 1.236 local terms energy: -128.198024 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -607.395202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473909 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.042 local terms energy: -156.584695 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.366920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651755 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.002 local terms energy: -160.214848 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.416 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -605.835378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175815 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.000 local terms energy: -161.057292 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.658 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -595.219044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561450 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.019 local terms energy: -166.765100 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -587.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927058 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.122 local terms energy: -161.408609 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -576.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159893 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.003 local terms energy: -153.458081 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -548.155361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691944 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -149.035 Base-Backbone interact. energy: 0.181 local terms energy: -147.703280 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -479.631457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602966 (E_RNA) where: Base-Base interactions energy: -349.895 where: short stacking energy: -131.437 Base-Backbone interact. energy: 3.183 local terms energy: -140.890168 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -455.855352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.974318 (E_RNA) where: Base-Base interactions energy: -342.956 where: short stacking energy: -127.388 Base-Backbone interact. energy: 0.208 local terms energy: -136.226615 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 23.119 (S_DIST_RNA) chem. 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: -461.180579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.795411 (E_RNA) where: Base-Base interactions energy: -363.702 where: short stacking energy: -143.538 Base-Backbone interact. energy: 0.328 local terms energy: -114.421481 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 16.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.009355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.009355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.143655 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.001 local terms energy: -166.175039 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.089216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323379 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.126 local terms energy: -165.919871 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.732 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -606.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.042775 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.927742 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -590.923200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400317 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -155.836997 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.563 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -587.460896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589369 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -152.730520 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.459 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: 110 Temperature: 1.150000 Total energy: -582.933078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142360 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.002 local terms energy: -156.019233 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -561.036296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285124 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.034 local terms energy: -143.674764 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -499.893218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.270513 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.014 local terms energy: -130.853121 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -479.064053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.064053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665787 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -135.604 Base-Backbone interact. energy: -2.162 local terms energy: -134.681157 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -442.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124468 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -131.832 Base-Backbone interact. energy: 0.267 local terms energy: -136.435529 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 26.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.033841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.288069 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.000 local terms energy: -167.644321 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.235446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573427 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.006 local terms energy: -162.594006 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -52.565 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.863752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099703 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.281 local terms energy: -151.185873 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.947 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.039193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207031 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.006 local terms energy: -155.193251 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -589.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985656 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.000 local terms energy: -164.231481 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -578.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689281 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.123 local terms energy: -149.098242 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -545.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351683 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.495 local terms energy: -133.419685 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -41.114 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -473.363152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.363152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.164091 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.008 local terms energy: -129.581275 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -469.374871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.374871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.976033 (E_RNA) where: Base-Base interactions energy: -359.174 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.072 local terms energy: -117.730181 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -434.136623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.136623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.733334 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -126.030 Base-Backbone interact. energy: 1.853 local terms energy: -115.227004 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 26.597 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.046108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216038 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.004 local terms energy: -171.335334 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -592.677398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835564 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.003 local terms energy: -158.239459 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.437 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -587.903503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255448 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -150.579292 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -592.951401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162809 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.003 local terms energy: -167.396709 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -586.389039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915192 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.003 local terms energy: -149.825156 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.161 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -580.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584576 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.007 local terms energy: -149.050286 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -541.061184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.848288 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -154.383 Base-Backbone interact. energy: 0.557 local terms energy: -140.579592 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -483.726923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.726923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594093 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -140.428 Base-Backbone interact. energy: 1.189 local terms energy: -124.455436 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -473.177321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.177321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.140412 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.651 local terms energy: -124.561183 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 28.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -453.038056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.038056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.023959 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.592 local terms energy: -111.954929 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.044180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.044180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351217 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.280 local terms energy: -170.694768 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.074722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177023 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.772428 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -598.586943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849853 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.006 local terms energy: -162.655954 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -601.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331669 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.041 local terms energy: -161.679904 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.780 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -584.041724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810651 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.002 local terms energy: -153.848201 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -558.752867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080956 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.166 local terms energy: -140.609856 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -579.845078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120403 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.000 local terms energy: -152.818483 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -498.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037535 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.012 local terms energy: -130.844880 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 24.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -456.881903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811023 (E_RNA) where: Base-Base interactions energy: -344.696 where: short stacking energy: -131.237 Base-Backbone interact. energy: -1.169 local terms energy: -125.946230 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -437.154989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.154989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.974987 (E_RNA) where: Base-Base interactions energy: -333.510 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.230 local terms energy: -114.519380 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -606.986994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386149 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.135 local terms energy: -165.837130 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.509660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623656 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.004 local terms energy: -164.918135 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798278 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.000 local terms energy: -153.859737 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -589.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590531 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.238 local terms energy: -155.665126 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -583.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751622 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.010 local terms energy: -149.602015 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.666456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809872 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.103 local terms energy: -140.993470 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -585.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533675 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.042 local terms energy: -158.599210 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -527.914952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534545 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.002 local terms energy: -154.148688 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 25.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -469.933095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403159 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.190 local terms energy: -121.298725 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 16.470 (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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -457.120642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.120642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781613 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.576 local terms energy: -118.937633 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.658234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814162 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -173.555 Base-Backbone interact. energy: -0.122 local terms energy: -165.214977 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.622 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -602.265797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587036 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.122 local terms energy: -166.443120 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.037103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108731 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.281 local terms energy: -157.314401 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.747 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -579.005040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.472065 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.002 local terms energy: -155.177399 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -587.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848421 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.000 local terms energy: -155.626560 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.412 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: 115 Temperature: 1.150000 Total energy: -576.384895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571025 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.005 local terms energy: -148.464352 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.144609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258642 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -156.409 Base-Backbone interact. energy: 0.116 local terms energy: -143.807236 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -515.377054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427084 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.002 local terms energy: -147.628080 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 28.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -480.201875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729658 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -134.241 Base-Backbone interact. energy: 0.534 local terms energy: -135.766321 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 18.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -452.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368576 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -119.018 Base-Backbone interact. energy: 0.604 local terms energy: -122.898325 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -612.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430734 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.001 local terms energy: -164.912741 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.798130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015633 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.009 local terms energy: -158.914927 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -596.382587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737898 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.003 local terms energy: -161.948900 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.448541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679250 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.000 local terms energy: -150.944605 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -585.046436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.294982 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.001 local terms energy: -150.236316 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -575.954535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160146 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.048 local terms energy: -140.866371 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -564.653939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002632 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.001 local terms energy: -142.852426 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.818426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897340 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.576 local terms energy: -146.929231 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 27.079 (S_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: 116 Temperature: 1.300000 Total energy: -486.848579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735393 (E_RNA) where: Base-Base interactions energy: -369.177 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.667 local terms energy: -121.924597 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -456.759864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.759864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.006321 (E_RNA) where: Base-Base interactions energy: -339.530 where: short stacking energy: -124.942 Base-Backbone interact. energy: -1.043 local terms energy: -132.433414 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 16.246 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.642675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.032534 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.313 local terms energy: -166.726755 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919547 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.002 local terms energy: -173.503455 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.273 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -601.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533639 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.123 local terms energy: -160.781141 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.628 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -587.994099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188066 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.002 local terms energy: -160.235983 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -585.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197564 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.002 local terms energy: -155.834437 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -579.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612636 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.157 local terms energy: -152.910697 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -557.787479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165629 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.005 local terms energy: -137.773837 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -46.219 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.841398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472886 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.005 local terms energy: -140.389495 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 26.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -528.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.580586 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.004 local terms energy: -129.066396 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -443.508181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.508181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.375149 (E_RNA) where: Base-Base interactions energy: -339.837 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.079 local terms energy: -118.459105 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -622.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.647396 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.041 local terms energy: -174.183295 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -605.771702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.771702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013037 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.051 local terms energy: -166.264569 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -587.232023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313623 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -147.631638 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -50.173 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -594.856161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126324 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.000 local terms energy: -165.649842 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -581.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515389 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.015 local terms energy: -155.635658 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -576.847997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074740 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.005 local terms energy: -155.361157 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.225 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -559.355663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649057 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.008 local terms energy: -135.831428 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -515.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275199 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.005 local terms energy: -139.144502 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 26.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -565.983834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381894 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.002 local terms energy: -149.900733 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -49.915 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -445.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.813672 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.069 local terms energy: -128.109507 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -613.204657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.263598 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.002 local terms energy: -168.460064 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -593.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768961 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.002 local terms energy: -163.601103 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.643581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021609 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.737299 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -588.905458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.905458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160380 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.005 local terms energy: -156.285749 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.294 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094246 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.042 local terms energy: -160.384097 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -572.242564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.242564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695416 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.003 local terms energy: -149.745053 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.546 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -585.650510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980198 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.003 local terms energy: -159.520372 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -574.148356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738834 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.001 local terms energy: -160.510868 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -511.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819113 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.800 local terms energy: -154.779229 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 27.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -455.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.069731 (E_RNA) where: Base-Base interactions energy: -353.594 where: short stacking energy: -132.765 Base-Backbone interact. energy: 1.067 local terms energy: -118.542602 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -606.537283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626356 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.043 local terms energy: -167.629639 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -609.886514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.886514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.162453 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.163643 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -52.462 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -602.812833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990261 (E_RNA) where: Base-Base interactions energy: -444.990 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.999402 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -50.568 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: 120 Temperature: 1.050000 Total energy: -585.144228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.345724 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -154.916507 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -572.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.428338 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.180 local terms energy: -140.146239 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -565.417078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528346 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.015 local terms energy: -134.515009 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -566.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215475 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.003 local terms energy: -146.170737 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -560.017084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961442 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.005 local terms energy: -151.133709 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -498.504617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.504617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237732 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.469 local terms energy: -134.319690 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 25.733 (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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -450.432390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.432390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.566122 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -133.365 Base-Backbone interact. energy: 1.540 local terms energy: -123.111561 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.384706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884998 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.002 local terms energy: -167.136786 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655264 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.000 local terms energy: -171.014332 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -589.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230518 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.041 local terms energy: -155.801287 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -582.641016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029104 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.003 local terms energy: -153.522477 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.388 (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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -588.644956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018677 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -158.812203 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -573.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795948 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.096 local terms energy: -150.031546 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -561.328607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092456 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.003 local terms energy: -146.746973 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -557.284132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794305 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.005 local terms energy: -153.136095 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -500.678491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722437 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.023 local terms energy: -133.173824 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 24.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -452.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475800 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.370 local terms energy: -128.629882 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 15.290 (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: 122 Temperature: 0.900000 Total energy: -618.567355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.567355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.661072 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -176.949 Base-Backbone interact. energy: -0.001 local terms energy: -168.240537 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -605.106762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329116 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -165.197589 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.788 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -603.887061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.136954 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.132 local terms energy: -163.078313 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -593.052396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191868 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.000 local terms energy: -170.797711 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -583.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419230 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -163.444 Base-Backbone interact. energy: 0.650 local terms energy: -165.531453 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -584.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528848 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.002 local terms energy: -155.076833 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -568.725233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341080 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.012 local terms energy: -154.003158 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.741 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -554.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185107 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.049 local terms energy: -146.749512 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.047 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -492.399918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.177714 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.010 local terms energy: -136.782611 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 26.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -468.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.443413 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.017 local terms energy: -124.362720 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 17.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -614.318871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.508685 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.149 local terms energy: -170.278551 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.876 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: 123 Temperature: 0.950000 Total energy: -607.861691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092584 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.002 local terms energy: -171.234211 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -597.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448905 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.002 local terms energy: -155.248453 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.965775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058792 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.000 local terms energy: -154.756603 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -584.415083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799758 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.000 local terms energy: -161.314713 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -575.448765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344389 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.006 local terms energy: -155.662677 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -571.319205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719483 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.003 local terms energy: -150.559137 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -558.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658958 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.012 local terms energy: -136.263341 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -50.700 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -513.779870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655469 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.000 local terms energy: -143.408533 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 26.876 (S_DIST_RNA) chem. 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: -464.972574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129430 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -119.458 Base-Backbone interact. energy: 2.558 local terms energy: -133.334911 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.919204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032211 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.311090 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -53.181 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: 124 Temperature: 0.950000 Total energy: -601.743857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.743857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076444 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.125 local terms energy: -159.570806 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -594.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865199 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.004 local terms energy: -157.589398 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -587.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716660 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.290 local terms energy: -153.848332 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -584.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925276 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.007 local terms energy: -158.461733 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -588.971682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160431 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.016 local terms energy: -160.965134 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.860 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -569.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742546 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -161.763 Base-Backbone interact. energy: 0.573 local terms energy: -147.961644 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -547.890077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230305 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.004 local terms energy: -132.677745 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.333 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: 124 Temperature: 1.300000 Total energy: -495.312332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.473982 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.000 local terms energy: -143.052126 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 28.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -452.128385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.128385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287486 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.463 local terms energy: -122.866697 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250073 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.000 local terms energy: -165.961502 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.850 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.833326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878798 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.002 local terms energy: -159.575183 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.170 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -598.266290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538982 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.020 local terms energy: -164.193288 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.237654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472252 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.051 local terms energy: -147.829246 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.491 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700228 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.009 local terms energy: -160.134198 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.708 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -577.969925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236911 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.008 local terms energy: -151.746621 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.514 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -569.302284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526727 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -167.923 Base-Backbone interact. energy: 0.926 local terms energy: -145.127104 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -560.208433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399296 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -158.919 Base-Backbone interact. energy: 1.087 local terms energy: -141.316316 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -503.346052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.031171 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.240 local terms energy: -134.791459 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 26.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -439.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.029520 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.522 local terms energy: -117.474959 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -613.162110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.513542 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.001 local terms energy: -170.505646 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -597.997564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048466 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.004 local terms energy: -159.862991 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.079 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.061706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175242 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.157 local terms energy: -154.473450 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -52.388 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -588.625530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750762 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.019 local terms energy: -159.048823 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -579.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494696 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.741 local terms energy: -155.670529 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -571.178099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765969 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.000 local terms energy: -149.584554 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -578.740080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201142 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.001 local terms energy: -156.732523 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.653 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: 126 Temperature: 1.250000 Total energy: -563.333691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782390 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -159.523 Base-Backbone interact. energy: 0.085 local terms energy: -142.565385 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -475.241135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301839 (E_RNA) where: Base-Base interactions energy: -369.258 where: short stacking energy: -136.083 Base-Backbone interact. energy: -1.207 local terms energy: -119.837193 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 15.061 (S_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: 126 Temperature: 1.350000 Total energy: -490.742731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.742731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777106 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.002 local terms energy: -140.835496 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 28.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -615.204659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.204659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364824 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.156 local terms energy: -170.446871 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.176 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: 127 Temperature: 0.950000 Total energy: -598.658915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884045 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.740 local terms energy: -159.685120 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -595.576505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827903 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.003 local terms energy: -155.565532 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -587.833733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921434 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.003 local terms energy: -157.372700 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -576.338854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452166 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.290 local terms energy: -155.504109 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -585.391266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862825 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.043 local terms energy: -153.722799 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -575.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765675 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.159 local terms energy: -147.665766 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -576.824160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039665 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -157.225 Base-Backbone interact. energy: 0.459 local terms energy: -161.296182 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -471.787528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.112094 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.664 local terms energy: -119.661512 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 12.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -481.221153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.221153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326884 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.007 local terms energy: -132.380799 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 27.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.338535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.734295 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.042 local terms energy: -163.811261 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -610.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807358 (E_RNA) where: Base-Base interactions energy: -453.176 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.009 local terms energy: -157.622577 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.926 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362816 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.124 local terms energy: -151.740931 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -590.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690384 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.240 local terms energy: -148.007148 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.992720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594671 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -147.017703 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -47.755 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -578.450947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068317 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -152.714062 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -578.477923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.477923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609086 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.002 local terms energy: -151.751430 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -554.685474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902412 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.003 local terms energy: -139.654915 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -481.912862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.912862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896637 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.002 local terms energy: -134.239799 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 30.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -453.011643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.950524 (E_RNA) where: Base-Base interactions energy: -340.969 where: short stacking energy: -130.454 Base-Backbone interact. energy: 0.794 local terms energy: -125.775312 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.717740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.717740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817885 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -166.053060 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -48.473 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -598.432793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605081 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.002 local terms energy: -156.123341 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.428794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887451 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.591160 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039360 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.361 local terms energy: -159.162227 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -579.494700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748387 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.000 local terms energy: -158.699070 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.539 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -568.173469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830535 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.002 local terms energy: -145.105793 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -573.406309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615432 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.008 local terms energy: -150.230519 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -553.156585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.156585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490407 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.002 local terms energy: -133.139112 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -480.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047620 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.007 local terms energy: -131.476736 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 30.446 (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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -451.793974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.107898 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -125.580 Base-Backbone interact. energy: 1.622 local terms energy: -129.524566 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.277921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380454 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.514624 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.206 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.874433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014604 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.278 local terms energy: -164.030784 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.101969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159102 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.305477 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.835 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -585.719762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033490 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.004 local terms energy: -144.730832 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.460600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.460600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659087 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.042 local terms energy: -137.306434 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -561.488005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.488005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703981 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.001 local terms energy: -138.660460 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -580.841777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091786 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.575 local terms energy: -155.856353 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -569.823262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183320 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.006 local terms energy: -146.445006 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.215 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -491.325965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.404138 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.003 local terms energy: -138.822463 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 26.078 (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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -435.730241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.792890 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.558 local terms energy: -126.783684 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.703531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841051 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.002 local terms energy: -170.404587 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.869303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186110 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.004 local terms energy: -173.877684 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.146 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.094005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595579 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.001 local terms energy: -157.011336 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -593.621717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707593 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.003 local terms energy: -160.598166 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -576.127567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.587060 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.006 local terms energy: -160.989281 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -48.991 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -585.629507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925380 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.000 local terms energy: -159.847904 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.622 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -572.732412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106713 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -144.895056 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -572.061410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230438 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.126 local terms energy: -144.686355 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510378 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.002 local terms energy: -142.306645 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 27.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -446.343943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.343943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.540750 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -121.330 Base-Backbone interact. energy: 2.149 local terms energy: -126.320996 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 15.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -611.931813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296287 (E_RNA) where: Base-Base interactions energy: -447.590 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.705429 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.414 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -607.121282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712079 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.004 local terms energy: -165.820702 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -590.774985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234607 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.003 local terms energy: -157.413691 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -592.252055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743255 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -162.260783 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -582.462825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521727 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.002 local terms energy: -144.490316 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -585.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700334 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.004 local terms energy: -154.892062 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -561.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585233 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.609 local terms energy: -141.894536 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.910 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -554.974692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297928 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.270 local terms energy: -149.825772 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.037 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.229019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070695 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.005 local terms energy: -129.914766 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 25.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -452.808426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.808426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377596 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -130.504 Base-Backbone interact. energy: 0.945 local terms energy: -119.107053 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -611.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527769 (E_RNA) where: Base-Base interactions energy: -445.304 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.042 local terms energy: -166.182416 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -598.295647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353375 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.000 local terms energy: -155.116761 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -610.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470907 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.000 local terms energy: -168.425899 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.534 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -589.578085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741837 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -152.408244 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.714 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -589.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795893 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.013 local terms energy: -157.099377 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -573.822588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125001 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.081 local terms energy: -142.006489 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -573.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772739 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.003 local terms energy: -153.529108 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.940 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -560.836235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242958 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.990096 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -492.528522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044515 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.010 local terms energy: -142.122698 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 28.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -473.205413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.205413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752483 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.640 local terms energy: -137.114291 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.051293 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.041 local terms energy: -174.361461 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.311059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524182 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.290 local terms energy: -161.565829 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.805890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822627 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.003 local terms energy: -156.382560 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -589.074461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295115 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.814 local terms energy: -157.374497 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.939 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -584.499277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742595 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.166 local terms energy: -160.951840 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.425 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -579.116748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478430 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.001 local terms energy: -147.626836 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -574.943320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401145 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.000 local terms energy: -152.765959 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.855 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -579.915301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119137 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -153.499314 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -506.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407111 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.001 local terms energy: -148.449826 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 26.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -450.802742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.802742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237377 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.232 local terms energy: -116.530032 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 15.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.043324 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.000 local terms energy: -166.266756 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.392912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.761046 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.004 local terms energy: -161.379369 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -603.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230986 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -164.046725 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.175 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -596.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191797 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.000 local terms energy: -164.403241 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -582.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268581 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.240 local terms energy: -159.995686 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896309 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.002 local terms energy: -144.878263 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -579.098437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404952 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -158.098263 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -566.418937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874011 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -161.443 Base-Backbone interact. energy: 0.277 local terms energy: -147.233867 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -498.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419538 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.010 local terms energy: -140.252737 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 28.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -463.971104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.971104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252731 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.582 local terms energy: -127.205838 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 11.282 (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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -609.088380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498540 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.579 local terms energy: -165.208118 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.299730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431538 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.002 local terms energy: -169.972763 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.911 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.913519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309993 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.042 local terms energy: -165.122045 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -593.096985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284894 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.003 local terms energy: -157.448428 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.547 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.656132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007300 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.076 local terms energy: -151.971898 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.438120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.438120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200430 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.255566 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -569.900438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326786 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.000 local terms energy: -162.796379 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.923 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -559.447202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047943 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.004 local terms energy: -135.887834 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -502.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375521 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.020 local terms energy: -147.813561 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 27.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -477.361874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801533 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.369 local terms energy: -131.023439 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 13.440 (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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -601.358561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489367 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.010 local terms energy: -161.793483 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.967 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.562508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898096 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.003 local terms energy: -155.214459 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -608.790173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842113 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.001 local terms energy: -162.259291 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -49.685 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.208728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502968 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.054 local terms energy: -150.830073 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -589.261877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611354 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.589567 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -578.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356275 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -160.009 Base-Backbone interact. energy: 0.208 local terms energy: -156.780318 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -559.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320038 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.173 local terms energy: -143.595005 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.936 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -551.382935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555720 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.042 local terms energy: -138.648278 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -498.996400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.996400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766215 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.576 local terms energy: -139.268862 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 26.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -458.598605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576662 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -134.488 Base-Backbone interact. energy: 0.111 local terms energy: -117.151956 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.810200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034917 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.774332 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -597.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255437 (E_RNA) where: Base-Base interactions energy: -444.236 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.003 local terms energy: -153.016307 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.555 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -604.423071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511193 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.536215 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -597.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091523 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -160.684137 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -585.508205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180054 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.004 local terms energy: -159.668872 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.672 (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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -579.324437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419071 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -146.096749 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.933 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -569.888432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894137 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.294 local terms energy: -155.206218 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -551.292616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603709 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.014 local terms energy: -143.310305 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.231 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: 138 Temperature: 1.300000 Total energy: -489.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051447 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.004 local terms energy: -138.769095 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 25.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -459.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.931197 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -129.906 Base-Backbone interact. energy: 0.996 local terms energy: -128.725112 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 12.086 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.039861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.080561 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.124 local terms energy: -169.029509 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.555 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372728 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.001 local terms energy: -164.948793 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.575116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050714 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.001 local terms energy: -147.402716 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -594.502190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655543 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -156.317630 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -576.140288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434215 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.000 local terms energy: -148.933197 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -571.998405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336086 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.401 local terms energy: -155.579149 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -570.207239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.207239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498849 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.004 local terms energy: -156.636046 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -568.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522735 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.302 local terms energy: -146.833381 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -502.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.967256 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.003 local terms energy: -146.221659 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 27.758 (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: 139 Temperature: 1.350000 Total energy: -452.612511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.612511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271685 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -130.259 Base-Backbone interact. energy: 0.693 local terms energy: -127.377526 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675550 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.000 local terms energy: -165.486784 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -603.650343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825963 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.181 local terms energy: -164.087070 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.767009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991179 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.124 local terms energy: -158.387887 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.091330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.091330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325143 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -160.757280 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.368 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: 140 Temperature: 1.100000 Total energy: -594.708072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208745 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.002 local terms energy: -157.792647 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -583.153127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420286 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.001 local terms energy: -154.649667 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.940 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -567.261453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538512 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.001 local terms energy: -141.908146 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.390 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -562.372020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007118 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.001 local terms energy: -149.397803 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -494.430908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.409221 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.006 local terms energy: -138.006190 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 26.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -454.012706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.012706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.864942 (E_RNA) where: Base-Base interactions energy: -333.231 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.296 local terms energy: -136.337496 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -612.712037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.712037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.844952 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.001 local terms energy: -168.565189 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.351 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: 141 Temperature: 0.950000 Total energy: -600.274796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400772 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.136035 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -596.818647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004589 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.013 local terms energy: -162.126233 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -587.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271473 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.001 local terms energy: -150.137659 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -584.317510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515385 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.003 local terms energy: -157.939407 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.480 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: 141 Temperature: 1.150000 Total energy: -574.873915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433994 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.005 local terms energy: -154.660717 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -570.560487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756290 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.006 local terms energy: -144.263837 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.501 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -569.261730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766985 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.156 local terms energy: -162.007915 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -484.983535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.644400 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.292 local terms energy: -134.593477 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 26.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -440.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.363919 (E_RNA) where: Base-Base interactions energy: -324.865 where: short stacking energy: -120.557 Base-Backbone interact. energy: -1.824 local terms energy: -122.674086 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.050356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260952 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -168.804536 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -602.507565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728282 (E_RNA) where: Base-Base interactions energy: -447.162 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.565460 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -592.485712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707041 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.001 local terms energy: -164.281250 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851464 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.001 local terms energy: -156.197655 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -580.982379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229756 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.002 local terms energy: -149.621145 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -574.167843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505637 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.003 local terms energy: -143.113904 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -573.592730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984981 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.477 local terms energy: -154.961137 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -561.716152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979890 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -155.001 Base-Backbone interact. energy: 0.067 local terms energy: -144.519816 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -510.571539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.438942 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.440 local terms energy: -136.058916 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 2.867 (S_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: 142 Temperature: 1.350000 Total energy: -483.956170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.956170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138523 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.006 local terms energy: -128.689707 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 26.182 (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: 143 Temperature: 0.900000 Total energy: -610.329255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.491009 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.489135 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.478795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905733 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.876 local terms energy: -162.686455 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -589.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808084 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.003 local terms energy: -154.418838 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.210 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.446786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665483 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -153.529265 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -587.771373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060634 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.000 local terms energy: -158.252185 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.477 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -581.528983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888610 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.007 local terms energy: -143.946808 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -560.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144538 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.001 local terms energy: -140.965474 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.011 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -573.053746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452830 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.002 local terms energy: -150.828236 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.803 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -507.032929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585061 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.966 local terms energy: -126.088201 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -38.434 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -480.899966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674846 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.002 local terms energy: -129.658944 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 25.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -613.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.362261 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.000 local terms energy: -171.555036 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -51.239 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.371658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429389 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.050 local terms energy: -150.649070 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -587.635972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.635972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457956 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.012 local terms energy: -162.268450 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -606.537041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639979 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -171.390218 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -590.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616979 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.299 local terms energy: -157.890387 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -590.330888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705645 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.046 local terms energy: -162.575224 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -589.271839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414874 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.000 local terms energy: -153.373090 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -559.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074770 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.290 local terms energy: -140.833025 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.503 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -492.504267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.824713 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.793 local terms energy: -128.323948 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -472.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446058 (E_RNA) where: Base-Base interactions energy: -369.471 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.001 local terms energy: -129.750598 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 25.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.776663 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.003 local terms energy: -166.973973 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018052 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.003 local terms energy: -161.800996 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.067746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443390 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.001 local terms energy: -150.725243 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.444 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: 145 Temperature: 1.050000 Total energy: -587.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663240 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.050 local terms energy: -146.467362 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.148643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554133 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.000 local terms energy: -154.450065 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -583.015890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519817 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -153.558015 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -568.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906844 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.003 local terms energy: -153.667804 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -567.703969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976077 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.003 local terms energy: -150.645950 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.445 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -499.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396634 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.056 local terms energy: -137.735202 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 3.375 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -488.757010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828373 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -146.946 Base-Backbone interact. energy: 1.513 local terms energy: -132.586332 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 27.071 (S_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: 146 Temperature: 0.900000 Total energy: -606.730371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892657 (E_RNA) where: Base-Base interactions energy: -453.349 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -153.542576 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.006681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.006681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278094 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.000 local terms energy: -165.356586 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.062 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: 146 Temperature: 1.000000 Total energy: -595.867264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211409 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.001 local terms energy: -160.339592 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751203 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.324521 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.270 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -586.337701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027862 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.045 local terms energy: -161.607396 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.470 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -583.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470770 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -166.591384 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -50.692 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -573.715563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110201 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.014 local terms energy: -151.238263 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -567.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512584 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.014 local terms energy: -152.091406 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.627 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: 146 Temperature: 1.300000 Total energy: -501.084286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427278 (E_RNA) where: Base-Base interactions energy: -387.198 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.022 local terms energy: -142.206883 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 28.343 (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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -507.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017068 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -145.145 Base-Backbone interact. energy: 4.249 local terms energy: -134.354614 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 3.159 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -615.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632936 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.002 local terms energy: -168.325129 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.052 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.539949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872594 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.785029 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -604.370668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505446 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.015 local terms energy: -163.793047 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -598.530624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678583 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.004 local terms energy: -159.658262 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -584.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829502 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.000 local terms energy: -161.672780 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -577.269025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728796 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.042 local terms energy: -147.608184 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.460 (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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -576.729890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978202 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -163.407502 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.474 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -559.210784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.210784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256472 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.594 local terms energy: -143.823474 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -46.856 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -501.468488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.468488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177098 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.001 local terms energy: -142.182922 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 32.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -501.638612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.570974 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -140.118 Base-Backbone interact. energy: 3.691 local terms energy: -128.936001 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.440971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752529 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.001 local terms energy: -173.878637 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -49.799 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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.593974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722843 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.001 local terms energy: -163.268663 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -53.261 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.875682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180541 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.000 local terms energy: -157.511095 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.578 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -583.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664772 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.289 local terms energy: -160.508233 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.682 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -586.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198466 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.524789 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -585.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842314 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.002 local terms energy: -158.529505 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.681 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -573.704282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964294 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.252 local terms energy: -150.625630 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -566.561024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779947 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.124 local terms energy: -150.431132 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -515.898303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.495567 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -140.455 Base-Backbone interact. energy: 0.268 local terms energy: -134.247259 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -483.993495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.993495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041953 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.004 local terms energy: -128.006035 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 28.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.871156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.982810 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.001 local terms energy: -165.865455 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.855 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -608.750578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108808 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.465020 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.126432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486539 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -159.773994 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973729 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.003 local terms energy: -152.533864 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.005 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: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465657 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.003 local terms energy: -157.909221 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -576.860874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349636 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -150.393477 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -566.850604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365973 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.239 local terms energy: -141.058861 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -563.464440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763191 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.001 local terms energy: -139.616487 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694023 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.988 local terms energy: -129.050796 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -40.006 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: 149 Temperature: 1.350000 Total energy: -497.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588397 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.204 local terms energy: -136.981108 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 27.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.646872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686359 (E_RNA) where: Base-Base interactions energy: -452.398 where: short stacking energy: -176.755 Base-Backbone interact. energy: -0.001 local terms energy: -162.287646 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -609.373080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770334 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.004 local terms energy: -168.521031 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -591.633650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803069 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.988707 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -52.179 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -597.635251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870533 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.290 local terms energy: -160.820849 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.978586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196802 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.003 local terms energy: -157.075037 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -580.437356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665942 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.044 local terms energy: -158.801387 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -568.020662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655808 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.009 local terms energy: -143.552363 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -552.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.630996 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.000 local terms energy: -142.678521 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -501.439542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937586 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.795 local terms energy: -117.903137 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -493.916467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.916467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623926 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.159 local terms energy: -140.558690 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 26.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -613.561509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633278 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -171.317921 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -610.563171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772981 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.002 local terms energy: -162.222640 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.870413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200642 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.002 local terms energy: -157.236915 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -595.259676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.383080 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.063680 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -583.466981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717510 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.129 local terms energy: -147.873498 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -570.490691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891512 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -142.625540 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -579.699947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078563 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.009 local terms energy: -146.439466 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.825 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -569.522824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958701 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -151.015693 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -495.277500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.936840 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.884 local terms energy: -124.655422 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -477.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225885 (E_RNA) where: Base-Base interactions energy: -367.570 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.040 local terms energy: -137.616415 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 27.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -620.287310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.287310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480389 (E_RNA) where: Base-Base interactions energy: -453.019 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.013 local terms energy: -167.448110 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -613.584988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.584988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860462 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.000 local terms energy: -167.947738 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -52.467 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -594.685603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824943 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.248 local terms energy: -164.634694 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -593.324820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404722 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.084 local terms energy: -160.996319 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.062674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761585 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.306504 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -574.710210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154127 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.004 local terms energy: -145.869772 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -576.453373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029982 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.890603 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -562.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984910 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.004 local terms energy: -146.240866 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.630 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: 152 Temperature: 1.300000 Total energy: -488.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598525 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.048 local terms energy: -136.238841 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 27.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -497.281576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.974841 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -138.032 Base-Backbone interact. energy: 1.310 local terms energy: -127.855950 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 1.693 (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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -609.260713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335692 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.002 local terms energy: -167.003024 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -608.790629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813920 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -165.588567 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204786 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.000 local terms energy: -168.499967 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397081 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.001 local terms energy: -163.990795 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -586.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147801 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.004 local terms energy: -150.127836 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.368 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -574.098150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421801 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.001 local terms energy: -146.109275 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -566.257158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528767 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.280 local terms energy: -150.408352 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.871 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -547.012850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868571 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.001 local terms energy: -141.186376 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -480.051112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.757507 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.289 local terms energy: -130.396253 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 25.706 (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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -474.065962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.065962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632046 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -131.250 Base-Backbone interact. energy: 2.154 local terms energy: -120.846644 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.845226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876001 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.242 local terms energy: -164.100465 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -609.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114775 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.122 local terms energy: -173.325272 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -52.439 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -588.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810946 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.042 local terms energy: -153.927048 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -594.100509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281517 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.241 local terms energy: -163.549187 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.416 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -581.318562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664443 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.003 local terms energy: -153.976868 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -50.033 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -585.422168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570923 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -161.059587 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -556.114473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611166 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.001 local terms energy: -151.900449 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -560.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723260 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.123 local terms energy: -148.303374 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -493.186323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.186323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126317 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -133.828 Base-Backbone interact. energy: -1.640 local terms energy: -124.190084 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -466.929155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.929155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.303806 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.003 local terms energy: -120.215037 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 25.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.847594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000576 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.667 local terms energy: -158.626939 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.049 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: 155 Temperature: 0.950000 Total energy: -600.083303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361715 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -170.645 Base-Backbone interact. energy: 1.040 local terms energy: -162.039703 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -611.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316463 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.000 local terms energy: -166.484303 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -602.740069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088867 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.000 local terms energy: -165.804421 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.443 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -583.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952009 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.250 local terms energy: -156.199836 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -562.007509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609381 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.329 local terms energy: -143.547862 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -570.784100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165700 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.280 local terms energy: -154.343490 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -498.141359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.723177 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.908 local terms energy: -126.585426 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -567.222554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481098 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.015 local terms energy: -149.754191 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.503 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -458.441702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.441702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.670323 (E_RNA) where: Base-Base interactions energy: -356.483 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.003 local terms energy: -125.184257 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 23.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.483668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584507 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.010 local terms energy: -163.095774 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.140 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: 156 Temperature: 0.950000 Total energy: -595.781279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106567 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.005 local terms energy: -160.395486 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.411794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571042 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.692090 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.304707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567474 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.000 local terms energy: -170.989004 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260665 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.238 local terms energy: -153.828190 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -579.700323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924565 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.123 local terms energy: -150.546007 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -570.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465182 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.001 local terms energy: -157.214504 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -518.959815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.319992 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -149.029 Base-Backbone interact. energy: 1.551 local terms energy: -139.317393 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.321 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -571.621809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.621809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242453 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.195 local terms energy: -157.816641 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.774 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -486.439120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.559776 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.002 local terms energy: -120.148912 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 26.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -598.155416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453700 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.004 local terms energy: -164.234681 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.578629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173019 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.000 local terms energy: -161.837716 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.919645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272064 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.287 local terms energy: -154.877195 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -591.708261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904940 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.006 local terms energy: -161.676923 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.831775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953207 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.366 local terms energy: -155.982190 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -582.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081440 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -158.673637 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.301895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559475 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -143.922308 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -559.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227885 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -162.997 Base-Backbone interact. energy: 2.116 local terms energy: -145.394189 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -524.336965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599164 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -135.670 Base-Backbone interact. energy: 1.574 local terms energy: -144.516443 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -484.529251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209100 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.001 local terms energy: -129.105765 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 26.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -606.651765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036407 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.001 local terms energy: -163.425822 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.568294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768125 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.175 local terms energy: -160.887381 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -591.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366204 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.003 local terms energy: -159.714104 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -585.818364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062197 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.070 local terms energy: -155.311411 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -581.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432300 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.004 local terms energy: -158.540785 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.864 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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -584.659234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934507 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.001 local terms energy: -157.293741 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.598 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -563.116278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584879 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.021 local terms energy: -143.099202 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -565.429840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636882 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.280 local terms energy: -139.313779 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -512.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936872 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -138.495 Base-Backbone interact. energy: -1.510 local terms energy: -129.733973 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -478.981486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.981486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.348701 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.003 local terms energy: -125.021711 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 31.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942896 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.122 local terms energy: -163.186946 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.614450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845206 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.281011 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395415 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.569 local terms energy: -159.413884 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.222967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434305 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.043 local terms energy: -155.251709 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -578.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351483 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.615 local terms energy: -158.636717 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -571.587044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933678 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.000 local terms energy: -147.317134 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -571.722244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941205 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -149.883187 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -571.855904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143945 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.003 local terms energy: -142.609176 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -504.188516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449083 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -143.655 Base-Backbone interact. energy: 2.941 local terms energy: -131.829821 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -40.506 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -468.707176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.707176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597413 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.007 local terms energy: -132.295497 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 30.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.974525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.974525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281298 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.001 local terms energy: -171.270088 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.227701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479030 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.042 local terms energy: -155.627539 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.200025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319467 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.786214 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -589.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164898 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.283 local terms energy: -156.448794 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -571.004205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238088 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.003 local terms energy: -146.368437 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.742 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -572.922564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407546 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -162.463 Base-Backbone interact. energy: 0.144 local terms energy: -153.321504 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -576.136808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663530 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.477784 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -559.187028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436691 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.047 local terms energy: -151.990585 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -474.441169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573374 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.013 local terms energy: -119.970373 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 28.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -489.710159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247017 (E_RNA) where: Base-Base interactions energy: -356.736 where: short stacking energy: -132.102 Base-Backbone interact. energy: -1.092 local terms energy: -133.418776 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -599.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398004 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.122 local terms energy: -162.220148 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -608.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289278 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.013 local terms energy: -170.238648 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.218869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393876 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -157.104993 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.440994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.440994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525721 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -160.790 Base-Backbone interact. energy: 0.094 local terms energy: -159.248900 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -573.422167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507933 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.048 local terms energy: -156.262988 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -592.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026194 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.002 local terms energy: -161.641069 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -568.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318771 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.017 local terms energy: -154.177121 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -558.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111561 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.157 local terms energy: -153.860423 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -488.861667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960436 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.423 local terms energy: -142.562245 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 30.099 (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: 161 Temperature: 1.350000 Total energy: -496.098946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852895 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -140.843 Base-Backbone interact. energy: 2.465 local terms energy: -123.198559 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.374614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.374614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710402 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.123 local terms energy: -167.997466 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898584 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.000 local terms energy: -167.403446 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.986877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301164 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.151 local terms energy: -160.367675 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -580.747608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014870 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.004 local terms energy: -151.741616 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -592.361128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901775 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.003 local terms energy: -163.978258 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -585.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.269153 (E_RNA) where: Base-Base interactions energy: -429.538 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.031 local terms energy: -155.700172 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -582.412989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568057 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.011 local terms energy: -159.494066 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -562.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996420 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.060 local terms energy: -143.780202 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -484.201178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.201178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720470 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.015 local terms energy: -133.379467 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 27.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -483.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.094100 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -134.490 Base-Backbone interact. energy: 5.832 local terms energy: -131.724015 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 6.542 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.054832 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.041 local terms energy: -170.394116 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -598.660240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837209 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.000 local terms energy: -165.748883 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.696314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056584 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -156.668778 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046547 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.001 local terms energy: -166.478999 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -579.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900703 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.126 local terms energy: -153.306675 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -576.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274126 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.000 local terms energy: -149.770836 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -573.229903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353763 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.132 local terms energy: -156.563086 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.693 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -565.969864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631330 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.006 local terms energy: -147.930107 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -494.314042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005291 (E_RNA) where: Base-Base interactions energy: -388.395 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.000 local terms energy: -136.609990 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 30.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -485.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.213525 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -133.469 Base-Backbone interact. energy: 1.512 local terms energy: -119.099113 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -608.839007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.839007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161956 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.128 local terms energy: -153.833833 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -610.187335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.444280 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.008 local terms energy: -163.049184 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -595.832849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538648 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.001 local terms energy: -169.703829 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -589.136881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463095 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.291 local terms energy: -162.818975 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -580.914247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064638 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.155 local terms energy: -153.888634 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -570.559058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913214 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.180 local terms energy: -148.007924 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.430 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -561.107976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258191 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.008 local terms energy: -156.877851 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -559.249220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455179 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.005 local terms energy: -151.367073 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -496.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.933928 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.001 local terms energy: -137.159044 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 27.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -500.708221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.932494 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -134.105 Base-Backbone interact. energy: 0.867 local terms energy: -123.812817 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -39.113 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.021108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.058721 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.007 local terms energy: -161.721033 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -609.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604105 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.005 local terms energy: -166.426861 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.205 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -603.252357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480800 (E_RNA) where: Base-Base interactions energy: -449.316 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.045 local terms energy: -154.119751 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -52.102 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -584.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328576 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.552451 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -585.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022960 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.004 local terms energy: -149.786144 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.313989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625724 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.010 local terms energy: -159.217120 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -571.371407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241064 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.005 local terms energy: -165.295632 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -560.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713571 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.001 local terms energy: -145.381258 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.560 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -481.628745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290895 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.001 local terms energy: -127.624200 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 24.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -479.843448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033340 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.461 local terms energy: -135.834204 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.137104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218655 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.467954 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.403 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -596.058838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569247 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.042 local terms energy: -161.555607 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.965 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -602.140081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346950 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.123 local terms energy: -152.937142 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -587.904202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.048692 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.292 local terms energy: -156.794737 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -598.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879176 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -164.121012 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -569.377146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724918 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.002 local terms energy: -142.378926 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -570.718815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374135 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.051 local terms energy: -158.089245 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -568.495753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102561 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -164.512 Base-Backbone interact. energy: 0.564 local terms energy: -153.347363 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -516.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.112470 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -133.673 Base-Backbone interact. energy: 0.065 local terms energy: -131.045589 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -476.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.751206 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.348 local terms energy: -119.363874 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 25.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -614.068009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.068009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.145027 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.001 local terms energy: -171.494404 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.059 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: 167 Temperature: 0.950000 Total energy: -606.174803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223519 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.042 local terms energy: -163.440399 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -49.544 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -595.418865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670056 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.016 local terms energy: -167.743724 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338047 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.000 local terms energy: -161.582308 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.466 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -581.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377127 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.317 local terms energy: -152.199125 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.611 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -589.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006835 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -155.773655 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -561.663724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882424 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.003 local terms energy: -134.857712 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.908 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -560.886491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251592 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -162.299 Base-Backbone interact. energy: 2.103 local terms energy: -141.348607 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -491.604260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963213 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -138.138 Base-Backbone interact. energy: 0.563 local terms energy: -129.278526 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -470.635936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.721541 (E_RNA) where: Base-Base interactions energy: -376.312 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.016 local terms energy: -121.394287 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 27.086 (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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -620.264309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.264309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.438949 (E_RNA) where: Base-Base interactions energy: -448.411 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.001 local terms energy: -172.026608 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -605.111065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280474 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.003 local terms energy: -170.144369 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -602.854820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.854820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076939 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.004 local terms energy: -163.816212 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.153 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: 168 Temperature: 1.050000 Total energy: -588.096740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464870 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.305 local terms energy: -159.155426 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -50.879 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -586.624929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879527 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.001 local terms energy: -153.363858 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -577.343954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823530 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -153.291907 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.428173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073028 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.002 local terms energy: -149.074782 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -47.028 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -570.700981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507924 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.442280 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -493.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.299917 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.841 local terms energy: -127.701136 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -486.895790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847141 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.115 local terms energy: -129.826507 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 28.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.923147 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.124 local terms energy: -171.042186 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.352 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -611.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067086 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.004 local terms energy: -170.550141 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -603.847180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190483 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.282 local terms energy: -161.189317 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -575.315189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610621 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.007 local terms energy: -149.430508 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173263 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.003 local terms energy: -156.881411 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037569 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -147.987600 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -573.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766958 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.002 local terms energy: -144.143306 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -564.541744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286925 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.241 local terms energy: -149.076884 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -509.118564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387907 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -145.012 Base-Backbone interact. energy: 10.199 local terms energy: -134.250006 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -496.165913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.165913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492835 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.004 local terms energy: -135.322067 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 27.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -613.136851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.360530 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.000 local terms energy: -169.371064 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -598.425931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683329 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.749887 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -605.837537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122829 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.005 local terms energy: -166.689014 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -587.429235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531831 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.869 local terms energy: -156.189446 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -593.584920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833324 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -156.426900 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884191 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -144.400670 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.201 (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: 170 Temperature: 1.200000 Total energy: -565.390073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777866 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.338 local terms energy: -148.356918 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.852 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -568.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922967 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.002 local terms energy: -146.040526 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -48.677 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -496.225587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.225587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560099 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.001 local terms energy: -132.520642 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 24.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -494.236234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.760189 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -131.710 Base-Backbone interact. energy: -1.108 local terms energy: -133.738761 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.253312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.253312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.410963 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.696 local terms energy: -171.266510 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.290468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459078 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.001 local terms energy: -164.064183 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.389 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -599.169046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377207 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.176 local terms energy: -157.404931 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.913177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186968 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -152.569380 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -584.109289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513499 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.005 local terms energy: -156.859331 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -581.256857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526785 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.000 local terms energy: -158.798594 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -560.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053974 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.001 local terms energy: -136.003294 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.320 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -571.112418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638012 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.003 local terms energy: -141.244836 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -495.857301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.857301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784157 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.000 local terms energy: -137.607301 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 24.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -500.564759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.564759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362526 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.934 local terms energy: -130.570227 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.223604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611282 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.124 local terms energy: -165.270934 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -607.717347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908179 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.246 local terms energy: -166.677408 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.321 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -607.815694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890606 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.041 local terms energy: -167.973176 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.718 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -585.341707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453923 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -160.548 Base-Backbone interact. energy: 0.089 local terms energy: -155.028934 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -576.755563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812229 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -143.364360 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -580.806365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149288 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.002 local terms energy: -149.882665 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -566.938177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288827 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.005 local terms energy: -145.124522 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -559.555029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831392 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.008 local terms energy: -149.366080 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -504.457692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322974 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -140.650 Base-Backbone interact. energy: 0.688 local terms energy: -126.103549 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -490.274000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115308 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.001 local terms energy: -136.062702 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 24.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.253770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.579594 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -177.551 Base-Backbone interact. energy: -0.003 local terms energy: -164.927366 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.629 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.379632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646555 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -162.885341 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.701123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962753 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.002 local terms energy: -155.527401 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -583.724501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275367 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.001 local terms energy: -159.117009 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -579.767075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252880 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.077 local terms energy: -150.385884 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.008 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -577.334427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486344 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.010 local terms energy: -143.365631 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -576.355996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684619 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.036 local terms energy: -156.560623 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.609 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.060833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.033245 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -139.149 Base-Backbone interact. energy: 0.283 local terms energy: -138.643867 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -556.234651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468600 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.005 local terms energy: -137.369779 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475908 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.131 local terms energy: -131.557098 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 26.332 (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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -619.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133791 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.000 local terms energy: -166.241428 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.895 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: 174 Temperature: 0.950000 Total energy: -604.455272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651117 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.052838 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -50.944 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -580.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586171 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.941672 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.598 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: 174 Temperature: 1.050000 Total energy: -600.301187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700222 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -163.231052 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.675 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -593.013543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095843 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.624017 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -577.914556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523334 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.052 local terms energy: -153.866020 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.974 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -577.057235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177125 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.000 local terms energy: -159.033067 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -504.651519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.651519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.672439 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -150.879 Base-Backbone interact. energy: 1.187 local terms energy: -121.532156 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -551.267024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759144 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.001 local terms energy: -150.104457 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -49.066 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -488.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556401 (E_RNA) where: Base-Base interactions energy: -378.093 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.257 local terms energy: -140.523856 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 28.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.521901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915537 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.126 local terms energy: -165.753758 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -591.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366746 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.788198 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.117626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312143 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -156.394977 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.711 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -595.052995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298731 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -157.614623 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -580.625470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008829 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.002 local terms energy: -153.268867 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -575.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690521 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.002703 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -569.016618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512104 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -162.399 Base-Backbone interact. energy: 2.229 local terms energy: -149.475095 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -549.518918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065664 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.004 local terms energy: -137.250345 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -504.766008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.239534 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -144.766 Base-Backbone interact. energy: 3.599 local terms energy: -121.840599 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -9.169 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -478.778185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.778185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683206 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.037 local terms energy: -126.022113 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 25.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221443 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.002 local terms energy: -169.580593 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -50.329 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.471768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584886 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.577 local terms energy: -145.836821 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -589.786241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099367 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.002 local terms energy: -155.332054 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -585.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953396 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.015 local terms energy: -161.660721 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.496 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: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.769361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274879 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.002 local terms energy: -146.037971 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.665 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.386494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780354 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.122 local terms energy: -155.635884 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -560.344454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699328 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.013 local terms energy: -150.468226 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -561.886375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365000 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.595 local terms energy: -152.918168 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.527 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -514.206984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.206984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391842 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.003 local terms energy: -147.443505 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 27.185 (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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -509.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471931 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -137.296 Base-Backbone interact. energy: 0.230 local terms energy: -132.293273 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -618.768703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.768703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.886749 (E_RNA) where: Base-Base interactions energy: -450.511 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.001 local terms energy: -168.375344 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -603.402893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598602 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.003 local terms energy: -163.651544 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.217 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -583.148726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294283 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.168 local terms energy: -158.553458 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -591.627435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977852 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.015 local terms energy: -148.289554 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.375 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.358474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856430 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -143.518593 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.986 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -570.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335600 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.029 local terms energy: -146.672750 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -46.388 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: 177 Temperature: 1.200000 Total energy: -567.381807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592661 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -155.582120 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -558.868062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126635 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.004 local terms energy: -143.176187 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -491.389579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.389579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312788 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.125 local terms energy: -139.880997 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 24.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -491.915987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.915987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762594 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.646 local terms energy: -121.635395 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.183221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356722 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.000 local terms energy: -164.738177 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.138831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.138831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295715 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.004 local terms energy: -159.998843 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -598.509947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715281 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -160.870194 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.896 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -577.332404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743185 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.167 local terms energy: -147.416741 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -571.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191342 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.033 local terms energy: -153.134582 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -569.343620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852726 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -152.888091 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -558.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113255 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.015 local terms energy: -135.267523 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -564.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985272 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.148 local terms energy: -146.100803 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -498.276879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005089 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -135.843 Base-Backbone interact. energy: 3.501 local terms energy: -136.592207 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -488.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.098140 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.002 local terms energy: -141.861546 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 25.382 (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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999473 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -171.506580 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -613.404050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.404050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625641 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -167.514019 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -597.740690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151113 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.000 local terms energy: -159.111658 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -577.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157341 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.042 local terms energy: -143.809555 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -573.676028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686188 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.005 local terms energy: -154.413518 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.993 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.017127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100045 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.000 local terms energy: -152.219646 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.303 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -577.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397786 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.008 local terms energy: -156.982211 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.773 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -565.362214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577547 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.042 local terms energy: -144.956279 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -513.832520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.832520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390295 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -148.515 Base-Backbone interact. energy: 3.211 local terms energy: -128.372033 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -506.054874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.425930 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -152.052 Base-Backbone interact. energy: 0.664 local terms energy: -144.842103 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 28.371 (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: 180 Temperature: 0.900000 Total energy: -613.305160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534160 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.001 local terms energy: -170.558424 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.658 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.552424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.552424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667371 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.124 local terms energy: -168.013336 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -52.974 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: 180 Temperature: 1.000000 Total energy: -599.789112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921015 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.041 local terms energy: -160.346863 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -591.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283319 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.001 local terms energy: -149.536866 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.435 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -582.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554385 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.002 local terms energy: -158.982439 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.389 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.770808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970109 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -159.832 Base-Backbone interact. energy: 0.429 local terms energy: -148.696039 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -583.018997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252579 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.622992 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -567.534983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132329 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -141.230621 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.642 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: 180 Temperature: 1.300000 Total energy: -501.131752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.131752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076797 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.001 local terms energy: -137.296937 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 23.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -509.527198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259381 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -139.537 Base-Backbone interact. energy: 3.551 local terms energy: -128.256751 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.352205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531893 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.482314 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.075421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219260 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.015 local terms energy: -173.154111 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.320 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -602.861865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062986 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.004 local terms energy: -160.102796 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491392 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.041889 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -587.180435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401470 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.043 local terms energy: -161.532108 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.729293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886299 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.014 local terms energy: -141.983989 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -562.269541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590016 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.004 local terms energy: -141.604790 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -560.350522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556752 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.165259 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -511.826401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.826401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710048 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.159 local terms energy: -146.017822 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 25.884 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -501.240815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472855 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -136.786 Base-Backbone interact. energy: 0.467 local terms energy: -134.518258 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -609.973470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090574 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.007 local terms energy: -169.388024 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.841370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025010 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.462063 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -601.587519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041008 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.770649 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -52.167 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -597.057903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363789 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.486 local terms energy: -153.992197 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -52.315 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: 182 Temperature: 1.100000 Total energy: -590.191727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533479 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -158.038368 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.465594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835651 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.001 local terms energy: -148.242272 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.234 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -575.387447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661645 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.003 local terms energy: -151.739389 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.157 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -561.261647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943026 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.004 local terms energy: -139.713064 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.629 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -502.652450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555774 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.574 local terms energy: -133.314191 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -500.837650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.339704 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.698 local terms energy: -126.146024 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 27.502 (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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.447390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.447390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.585981 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.003 local terms energy: -166.475471 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.818 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: 183 Temperature: 0.950000 Total energy: -602.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163528 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.853950 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.924 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.455458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524044 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.183177 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.885 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: 183 Temperature: 1.050000 Total energy: -595.020575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.432519 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.000 local terms energy: -161.886306 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -589.561191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968075 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.004 local terms energy: -159.657751 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.509 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -581.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148533 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -159.334874 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -577.903172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202490 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.754 local terms energy: -146.650300 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -568.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357426 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.002 local terms energy: -149.533584 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -500.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773845 (E_RNA) where: Base-Base interactions energy: -370.684 where: short stacking energy: -136.257 Base-Backbone interact. energy: 0.833 local terms energy: -131.923034 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -484.957853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470716 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -143.459 Base-Backbone interact. energy: -0.577 local terms energy: -138.157222 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 27.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.618497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997607 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.005 local terms energy: -166.592877 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -602.243719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389682 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.002 local terms energy: -162.514120 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.335 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: 184 Temperature: 1.000000 Total energy: -602.442275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553982 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -163.992515 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -594.335256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453840 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.247 local terms energy: -164.295757 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -578.006822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567505 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.822 local terms energy: -152.014412 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.904 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -586.093895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284298 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.477954 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -562.885873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364437 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.044 local terms energy: -139.554581 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -562.201582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765105 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.286 local terms energy: -141.972001 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.644 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -496.141995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.410683 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -133.653 Base-Backbone interact. energy: 5.332 local terms energy: -121.477318 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -486.781482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.781482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303285 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.045 local terms energy: -132.755655 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 27.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.299155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441941 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.043 local terms energy: -170.339293 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.955239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287584 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.001 local terms energy: -166.853208 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.118262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377337 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.715383 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -598.277965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783803 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.239 local terms energy: -161.920981 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -592.374996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808739 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.002 local terms energy: -161.236977 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -577.891815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280612 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.001 local terms energy: -149.540095 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -574.082753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435123 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.045 local terms energy: -150.654817 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.720 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -565.893252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.893252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.103329 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.578 local terms energy: -145.035708 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -503.687217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.126619 (E_RNA) where: Base-Base interactions energy: -375.787 where: short stacking energy: -137.648 Base-Backbone interact. energy: 0.439 local terms energy: -128.778386 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.603 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -491.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.255632 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.315 local terms energy: -128.968153 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 28.341 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.840362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943377 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.000 local terms energy: -168.817641 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288781 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.420 local terms energy: -158.426326 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -620.511688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.511688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740163 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.000 local terms energy: -177.751925 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -52.522 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.345530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998876 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.002 local terms energy: -156.490044 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.379 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905231 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.239 local terms energy: -151.918576 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102687 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.002 local terms energy: -149.906221 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -566.137281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710196 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.002 local terms energy: -149.528404 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -557.130675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256374 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.529 local terms energy: -135.494752 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -47.994 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -502.806295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367260 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.286 local terms energy: -145.120987 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 28.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -497.631083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907779 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.382 local terms energy: -124.019569 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.815250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955459 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.009 local terms energy: -163.681227 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.143973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390125 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.034728 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.422362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521969 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.006 local terms energy: -162.321722 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.892970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261558 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.007 local terms energy: -143.780441 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -583.369682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474110 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.007 local terms energy: -153.681384 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -582.326213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379504 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -149.638416 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -572.964337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483528 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.022 local terms energy: -146.473436 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.641 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -566.954790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.522118 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.169 local terms energy: -143.358008 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -486.057059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.903875 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.001 local terms energy: -136.218542 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 24.847 (S_DIST_RNA) chem. 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: -489.616293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.036509 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.409 local terms energy: -130.346457 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -605.040069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506094 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.002 local terms energy: -158.478771 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.419 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -593.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410178 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.041 local terms energy: -172.565776 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.126826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200337 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.046 local terms energy: -155.889138 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.393632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444197 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -166.335948 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -583.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339816 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.576 local terms energy: -162.041646 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.494 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: 188 Temperature: 1.150000 Total energy: -578.939654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570708 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.013 local terms energy: -160.176124 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.567 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -582.663683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936364 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.165 local terms energy: -156.447273 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.579 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -559.319645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216648 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.003 local terms energy: -148.503155 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. 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: -503.315482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.315482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.992286 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.124 local terms energy: -130.355780 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.701 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -498.492213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964666 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.001 local terms energy: -136.450696 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 26.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.425270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592840 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.011 local terms energy: -167.140697 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -610.172537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768359 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.125 local terms energy: -171.197259 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -598.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302870 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.296 local terms energy: -157.344673 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -51.054 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.490455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554656 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.369 local terms energy: -162.390063 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -585.548422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607288 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.006 local terms energy: -155.134126 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.480560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830313 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.938001 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.896 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -568.687322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077427 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.003 local terms energy: -143.847936 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -513.898329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.898329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262755 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.741 local terms energy: -126.673836 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -38.531 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -551.122453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900970 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.001 local terms energy: -144.205827 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -489.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.935626 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.157 local terms energy: -145.551174 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 29.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -604.974426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288121 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.581904 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.427808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681307 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -162.522950 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218336 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.240 local terms energy: -156.939231 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.314 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -591.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587804 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.239 local terms energy: -151.583041 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -584.572942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870363 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.000 local terms energy: -164.632014 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -583.451089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762902 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.011 local terms energy: -147.628434 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -566.238229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447544 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.001 local terms energy: -140.515474 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -513.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965245 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -138.646 Base-Backbone interact. energy: 1.262 local terms energy: -132.709884 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -545.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977046 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.019 local terms energy: -132.593191 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373741 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.003 local terms energy: -134.061692 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 27.605 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -605.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306894 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.010 local terms energy: -159.913928 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.455 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: 191 Temperature: 0.950000 Total energy: -604.720808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120094 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -174.061 Base-Backbone interact. energy: 1.453 local terms energy: -159.793117 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -594.302832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680131 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.232582 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774902 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.041 local terms energy: -157.678157 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.008844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241229 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.240 local terms energy: -155.021615 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.209 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -585.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167665 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.004 local terms energy: -149.028949 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.093 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219280 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.414 local terms energy: -145.751331 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -563.403826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780619 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.007 local terms energy: -153.899789 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -505.766048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555320 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -130.830 Base-Backbone interact. energy: 0.602 local terms energy: -132.487367 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -40.584 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -486.530312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668226 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.003 local terms energy: -138.548582 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 26.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166874 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.240 local terms energy: -164.891696 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -598.322501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585860 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.004 local terms energy: -165.065593 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202403 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -155.735618 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -585.500583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717421 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.014 local terms energy: -155.122440 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -588.567154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750850 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.125 local terms energy: -163.292008 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -580.847005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363555 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.291 local terms energy: -147.523874 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.316 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -576.542465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755298 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -150.420816 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.380 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -562.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680031 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.004 local terms energy: -144.109136 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -502.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857204 (E_RNA) where: Base-Base interactions energy: -387.743 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.005 local terms energy: -141.109076 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 26.718 (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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -479.608337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513970 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.327 local terms energy: -122.134312 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -603.965373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315077 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -166.347714 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -597.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646668 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.290 local terms energy: -163.136363 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.597700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935287 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.482483 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -593.545932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918351 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.000 local terms energy: -155.693827 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -570.276222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715238 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.005 local terms energy: -144.689283 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -579.281646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766139 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.221 local terms energy: -153.560945 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -583.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900562 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.002 local terms energy: -155.112990 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -46.456 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -554.051172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332930 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.593 local terms energy: -140.646154 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -515.560433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049800 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.001 local terms energy: -137.945997 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 23.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -518.293127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.941845 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -140.094 Base-Backbone interact. energy: 3.557 local terms energy: -136.848412 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.767 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -602.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010276 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -163.722530 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -51.460 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929886 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.834469 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -606.521392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760325 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.935315 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -590.493636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596562 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.005 local terms energy: -147.526093 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.013290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306592 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.518 local terms energy: -155.300661 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -581.283436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477649 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.031 local terms energy: -155.543254 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -579.101558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447165 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.265671 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -562.303167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451699 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.000 local terms energy: -145.366006 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -494.648171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456903 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.306 local terms energy: -125.769379 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -40.153 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -498.921384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.921384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194663 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -156.373 Base-Backbone interact. energy: 1.312 local terms energy: -137.161935 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.098471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.098471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.254447 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.000 local terms energy: -169.204466 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.156 (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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.207269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347281 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -169.908537 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.383683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569774 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.001 local terms energy: -164.525858 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.698 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701756 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.000 local terms energy: -158.555523 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -590.210285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655666 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.044 local terms energy: -155.673824 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.034891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257231 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.968075 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -47.584 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -574.977886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250596 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.078 local terms energy: -152.692015 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -571.562194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885511 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.012 local terms energy: -152.491096 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -505.515406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.515406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942420 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.713 local terms energy: -133.833982 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -487.236496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224720 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.011 local terms energy: -123.434956 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 24.988 (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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.981078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280025 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.020 local terms energy: -168.935337 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431261 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.001 local terms energy: -172.806330 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -602.940538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.940538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241902 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.008 local terms energy: -158.218757 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -575.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928065 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.231 local terms energy: -150.656260 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.749195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943614 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.000 local terms energy: -148.462673 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -582.239385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561597 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.002 local terms energy: -154.921451 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.936 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -563.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872333 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.004 local terms energy: -143.459861 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.969257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408772 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.032 local terms energy: -151.095714 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.464 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: 196 Temperature: 1.300000 Total energy: -495.626766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.626766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303478 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -153.444 Base-Backbone interact. energy: 0.549 local terms energy: -143.133102 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 26.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -490.347159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.347159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412189 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.135 local terms energy: -141.671571 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.074521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286105 (E_RNA) where: Base-Base interactions energy: -448.773 where: short stacking energy: -172.412 Base-Backbone interact. energy: 0.344 local terms energy: -164.015004 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -606.294694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349935 (E_RNA) where: Base-Base interactions energy: -448.697 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.000 local terms energy: -157.652821 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.248 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.001019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283231 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.002 local terms energy: -167.319158 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -591.367821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476809 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.044 local terms energy: -154.823230 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -577.890137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241054 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.003 local terms energy: -154.039554 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -578.371312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987614 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -165.211 Base-Backbone interact. energy: 2.664 local terms energy: -158.335467 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.754 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -576.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885949 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.003 local terms energy: -157.878469 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.667 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -571.151366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523339 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.000 local terms energy: -154.094308 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.702 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.327780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130531 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.003 local terms energy: -134.790401 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 26.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -484.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786721 (E_RNA) where: Base-Base interactions energy: -348.112 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.499 local terms energy: -137.175617 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.893 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.949777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256961 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.000 local terms energy: -159.032426 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -601.203614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230706 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.005 local terms energy: -154.374620 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.043 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -606.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.380391 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.001 local terms energy: -165.429863 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -595.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030957 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.002 local terms energy: -161.568943 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.414461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792537 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.002 local terms energy: -154.611083 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -578.795482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121955 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.006 local terms energy: -149.259188 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -572.073338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281056 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.607 local terms energy: -150.046639 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -560.871886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142844 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.006 local terms energy: -150.335189 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -485.192693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261842 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.003 local terms energy: -136.437609 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 24.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -473.600125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.737518 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -131.349 Base-Backbone interact. energy: 0.206 local terms energy: -122.239833 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.868686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.868686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.323323 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.000 local terms energy: -168.604626 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.444354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638003 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -158.937288 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.672144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813919 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.033189 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -597.153781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591405 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.003 local terms energy: -158.633650 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.741 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -589.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711337 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -158.667730 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -586.538138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.538138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036184 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.621 local terms energy: -159.050147 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.320 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -557.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803106 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.240 local terms energy: -143.067454 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.922 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: 199 Temperature: 1.250000 Total energy: -573.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497343 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.004 local terms energy: -147.166926 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -487.021363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.042442 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -154.179 Base-Backbone interact. energy: 0.149 local terms energy: -127.606924 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 29.021 (S_DIST_RNA) chem. 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: -477.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.798329 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.457 local terms energy: -125.465495 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -618.933887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.933887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169280 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.002 local terms energy: -175.220523 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.832 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -601.218073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430562 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.001 local terms energy: -163.612570 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.212 (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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -592.046590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304565 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.004 local terms energy: -155.796187 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.581 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: 200 Temperature: 1.050000 Total energy: -590.062463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245501 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.239 local terms energy: -159.822292 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.586899 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.045 local terms energy: -156.221863 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -591.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083057 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.000 local terms energy: -148.146127 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -555.384795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746466 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.014 local terms energy: -145.221823 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.018 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -571.371130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834405 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.629 local terms energy: -149.588966 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.550 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -492.981171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341745 (E_RNA) where: Base-Base interactions energy: -356.080 where: short stacking energy: -138.914 Base-Backbone interact. energy: 1.779 local terms energy: -145.040351 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 6.361 (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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -473.058013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.058013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068470 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.168 local terms energy: -123.782472 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 29.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.014258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059594 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -162.434272 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.227527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463210 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.043 local terms energy: -163.318624 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -48.969 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: 201 Temperature: 1.000000 Total energy: -592.426153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541973 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.122 local terms energy: -146.924089 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118814 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.054 local terms energy: -160.858174 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.512 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -590.540366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430530 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.001 local terms energy: -161.188728 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.901632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287651 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -149.040508 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -569.740974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099445 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.006 local terms energy: -144.970789 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -557.399877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.595000 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -154.255 Base-Backbone interact. energy: 3.096 local terms energy: -150.196852 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.942 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -508.611833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534649 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -138.410 Base-Backbone interact. energy: -1.186 local terms energy: -137.052972 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.923 (S_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: 201 Temperature: 1.350000 Total energy: -485.249669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633572 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.004 local terms energy: -136.239026 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 27.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.611718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919399 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.002 local terms energy: -168.335051 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.779 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -612.129369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.129369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.634617 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.001 local terms energy: -168.272092 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.202 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -592.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014866 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.002 local terms energy: -154.457727 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236616 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.001 local terms energy: -154.752825 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.909159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971714 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.000 local terms energy: -153.108370 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.799 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -559.583475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868562 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.012 local terms energy: -141.898725 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.941 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -569.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218992 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.015 local terms energy: -149.640971 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -562.886662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346746 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.290 local terms energy: -142.159266 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -499.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059170 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.010 local terms energy: -145.234096 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 25.837 (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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -483.169499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.169499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102546 (E_RNA) where: Base-Base interactions energy: -367.579 where: short stacking energy: -133.145 Base-Backbone interact. energy: 0.711 local terms energy: -118.234775 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.399953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.399953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.486650 (E_RNA) where: Base-Base interactions energy: -448.650 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.000 local terms energy: -165.836527 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.946742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019045 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.005 local terms energy: -167.535034 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -590.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669444 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.129 local terms energy: -162.150712 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -581.718843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880179 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -153.105236 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.409014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789556 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.008 local terms energy: -159.099358 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -563.043143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412757 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.007 local terms energy: -139.069008 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -49.973 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -576.964374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194445 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.002 local terms energy: -151.893185 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.722 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -560.065470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507387 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.002 local terms energy: -145.413844 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.442 (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: 203 Temperature: 1.300000 Total energy: -494.440583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.440583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210894 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.082 local terms energy: -144.046198 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 25.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -500.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.260815 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -139.668 Base-Backbone interact. energy: -1.202 local terms energy: -124.749422 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.560497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.560497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796865 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.000 local terms energy: -166.787870 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.837 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: 204 Temperature: 0.950000 Total energy: -603.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155467 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.002 local terms energy: -177.054145 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -592.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269458 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.241 local terms energy: -161.290899 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.433 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: 204 Temperature: 1.050000 Total energy: -593.842400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983328 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.042 local terms energy: -157.304643 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -52.136 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -574.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563975 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -143.762707 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -568.105400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707331 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.007 local terms energy: -143.682127 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -567.166714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.166714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481512 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.139796 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -573.843601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986483 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.241 local terms energy: -147.809064 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.981 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -501.907344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.021440 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.220 local terms energy: -142.819246 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 30.114 (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: 204 Temperature: 1.350000 Total energy: -503.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218704 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -142.470 Base-Backbone interact. energy: 2.325 local terms energy: -131.926284 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -606.988297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.988297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.385152 (E_RNA) where: Base-Base interactions energy: -448.489 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.001 local terms energy: -158.895131 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.814120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.164133 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.005 local terms energy: -159.124516 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.663 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.776113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839902 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.476272 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -577.392658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912606 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.009 local terms energy: -161.700095 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -587.647586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130881 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.006 local terms energy: -150.253343 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -580.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917791 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -160.951 Base-Backbone interact. energy: 1.899 local terms energy: -160.243237 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.752 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -575.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296828 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.765490 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -576.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083119 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.216 local terms energy: -152.900866 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.559 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -505.450411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.450411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613808 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -127.998753 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 27.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -502.729847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107350 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -133.135 Base-Backbone interact. energy: 4.248 local terms energy: -138.806724 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449146 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -170.149974 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -49.809 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -612.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554675 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.179 local terms energy: -169.094632 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.023861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198383 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.006 local terms energy: -156.246785 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.074 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -594.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121160 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.010 local terms energy: -168.716172 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -604.494231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704991 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.051 local terms energy: -166.444892 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -585.675257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967426 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.003 local terms energy: -153.094761 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -572.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626862 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.330 local terms energy: -163.349564 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -567.070093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.070093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815178 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.004 local terms energy: -147.380066 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -486.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524496 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.002 local terms energy: -132.135729 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 25.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -499.969360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602995 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -131.579 Base-Backbone interact. energy: 1.340 local terms energy: -128.070417 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -618.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997459 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -173.146020 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.580 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879571 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -168.312 Base-Backbone interact. energy: 0.152 local terms energy: -156.011201 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -589.136078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464620 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.000 local terms energy: -155.672120 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -597.284892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308055 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.001 local terms energy: -157.262457 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.802 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -588.681490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955109 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.015 local terms energy: -150.622068 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -570.159101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283405 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.007 local terms energy: -145.432572 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.940 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -575.406766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643985 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.000 local terms energy: -148.136276 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -568.718301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522922 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.216 local terms energy: -146.033116 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -46.496 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -480.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693292 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.002 local terms energy: -126.413621 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 25.750 (S_DIST_RNA) chem. 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: -506.917748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.703892 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.777 local terms energy: -134.352604 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506589 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.300 local terms energy: -161.739971 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -51.400 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.679198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291311 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.316 local terms energy: -166.235697 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.552 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -595.269650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426825 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -159.804480 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.816305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926481 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.238 local terms energy: -156.534926 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -587.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045069 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -152.394690 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -583.489603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866547 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.043 local terms energy: -153.847033 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -575.291321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362695 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.240 local terms energy: -154.876665 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -564.198373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325481 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.005 local terms energy: -150.649800 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072528 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.036 local terms energy: -124.085289 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -37.703 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -485.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343661 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -141.634 Base-Backbone interact. energy: -0.049 local terms energy: -132.917225 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 24.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -604.218127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471429 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.017 local terms energy: -165.879071 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577884 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.897526 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.543 (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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -597.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340235 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.005 local terms energy: -159.150533 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -598.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.780437 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.000 local terms energy: -161.609892 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -574.134549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626809 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.043 local terms energy: -146.634845 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.306570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496457 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.002 local terms energy: -148.234126 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -576.632690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344382 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.004 local terms energy: -155.378510 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -552.052518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175377 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.001 local terms energy: -139.087004 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -475.784320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.784320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.058663 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -127.578 Base-Backbone interact. energy: 0.358 local terms energy: -125.943215 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -471.878217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600128 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.169 local terms energy: -134.792608 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 26.722 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.141297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262556 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.244 local terms energy: -164.214318 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.677624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842483 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.791445 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -603.380346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512792 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.001 local terms energy: -157.806559 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -589.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025861 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.014 local terms energy: -157.233943 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.906 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -578.054950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247298 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.213 local terms energy: -149.517754 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -568.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783223 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.005 local terms energy: -147.031537 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -573.070573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701583 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.715301 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.290 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -558.642514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850069 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.167 local terms energy: -142.970289 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -46.772 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -490.926861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.926861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562540 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -133.195 Base-Backbone interact. energy: 0.111 local terms energy: -126.574702 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -495.458350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.516951 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.006 local terms energy: -132.245480 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 29.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.239290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.239290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.317728 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.006 local terms energy: -163.064793 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.968 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: 211 Temperature: 0.950000 Total energy: -600.010677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246274 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.122 local terms energy: -159.988569 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -589.786038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933605 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.157 local terms energy: -155.299324 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -602.465898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002342 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.122 local terms energy: -164.445614 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -52.051 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -583.325710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778809 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -166.530254 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708002 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.340 local terms energy: -153.906892 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -575.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597783 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.011 local terms energy: -153.982181 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.951148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014823 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.002 local terms energy: -133.505154 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -503.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366704 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -133.299 Base-Backbone interact. energy: 0.674 local terms energy: -142.796157 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -494.205238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.205238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106265 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.002 local terms energy: -135.969876 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 23.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.151749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.151749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468560 (E_RNA) where: Base-Base interactions energy: -442.431 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.002 local terms energy: -167.035241 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.165 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.749978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883026 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.122 local terms energy: -155.873222 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.240989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421218 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.004 local terms energy: -166.472537 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -595.889426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219357 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -165.432260 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -571.642491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055097 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -134.294925 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.271 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -583.765778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229674 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.845583 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -570.754257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042830 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.002 local terms energy: -148.941133 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -566.337081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623921 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.241310 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -502.314075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065687 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.000 local terms energy: -147.053741 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 23.752 (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: 212 Temperature: 1.350000 Total energy: -486.682960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.520328 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -130.085 Base-Backbone interact. energy: 1.334 local terms energy: -120.343289 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.156988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.156988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608745 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.001 local terms energy: -169.033854 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -608.357901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636455 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.239 local terms energy: -165.565469 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.165 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758628 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.000 local terms energy: -161.468712 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -601.197238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.197238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397398 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.682711 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -50.298 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -575.930729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260822 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.001 local terms energy: -146.659410 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -576.340909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621509 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.001 local terms energy: -146.364407 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -572.629906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154370 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.002 local terms energy: -153.245297 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -561.261085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960224 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.157 local terms energy: -140.914545 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.144 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -498.216619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443245 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.138 local terms energy: -135.294087 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 24.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -488.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904134 (E_RNA) where: Base-Base interactions energy: -348.716 where: short stacking energy: -129.313 Base-Backbone interact. energy: 1.300 local terms energy: -145.488335 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.302 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -614.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.288751 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -167.855 Base-Backbone interact. energy: 1.861 local terms energy: -176.365732 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162900 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -158.445846 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249818 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.239 local terms energy: -170.159412 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -589.886246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151998 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.004 local terms energy: -158.423605 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.899 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.260186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380449 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.002 local terms energy: -154.330090 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.775274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982020 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -149.869633 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -50.731 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.041106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354655 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.000 local terms energy: -142.570558 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.671 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -557.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266515 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.005 local terms energy: -150.354165 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -50.063 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -497.040360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.040360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358602 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.098 local terms energy: -124.910688 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.318 (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: 214 Temperature: 1.350000 Total energy: -498.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.723130 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.043 local terms energy: -142.342681 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 26.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.633605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.670271 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.255683 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.716594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920175 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.005 local terms energy: -161.114935 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.479 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -601.941543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487139 (E_RNA) where: Base-Base interactions energy: -445.744 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.000 local terms energy: -156.743339 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.784311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224134 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.165 local terms energy: -164.527212 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656768 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.634 local terms energy: -154.534262 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -579.961575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251103 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.004 local terms energy: -150.557682 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.990 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -584.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194303 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.356776 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -557.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215365 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.049 local terms energy: -144.062780 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.473 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -511.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424566 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -145.861 Base-Backbone interact. energy: 0.042 local terms energy: -131.682143 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -485.486515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151813 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.095 local terms energy: -141.015585 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 30.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.233696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442359 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.000 local terms energy: -161.270571 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -612.021055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142971 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.000 local terms energy: -166.757792 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -602.761938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972581 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.041 local terms energy: -164.772384 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -583.505662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697603 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.133 local terms energy: -161.374750 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -582.155064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.155064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217805 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.003 local terms energy: -150.887820 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.390 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -587.600264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754775 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.862553 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.245 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -563.905492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163800 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.004 local terms energy: -135.096143 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -563.307765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734027 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.006 local terms energy: -142.785231 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -479.967435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.629450 (E_RNA) where: Base-Base interactions energy: -352.408 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.383 local terms energy: -130.838078 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 3.662 (S_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: 216 Temperature: 1.350000 Total energy: -479.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829949 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.248 local terms energy: -147.299395 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 32.332 (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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.724789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986913 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.001 local terms energy: -160.763570 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.111 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -616.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.392847 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.041 local terms energy: -173.052781 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415270 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -165.563 Base-Backbone interact. energy: 0.017 local terms energy: -165.141479 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.128 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: 217 Temperature: 1.050000 Total energy: -586.019743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569903 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -156.250441 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.538 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.474491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866711 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.003 local terms energy: -151.830793 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -567.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591000 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.002 local terms energy: -158.883802 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -569.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.605576 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.004 local terms energy: -148.331364 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -566.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477685 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.159 local terms energy: -146.844066 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.461807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811052 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.060 local terms energy: -131.262700 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -483.547815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906168 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.046 local terms energy: -133.710371 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 28.358 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888832 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.156 local terms energy: -168.355969 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -606.537552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.762313 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.858679 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.213690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277723 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.002 local terms energy: -156.832943 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.643 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -593.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188468 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.004 local terms energy: -159.113476 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -574.626173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974118 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -149.725023 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.445898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501061 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.002 local terms energy: -135.942589 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.800569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526990 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.002 local terms energy: -152.176596 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -47.516 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -562.595457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778773 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.289 local terms energy: -146.393147 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -484.491725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939123 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.010 local terms energy: -128.365688 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 27.447 (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: 218 Temperature: 1.350000 Total energy: -498.466116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462845 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -138.540 Base-Backbone interact. energy: 1.427 local terms energy: -117.951940 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -619.406018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.406018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.494919 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.041 local terms energy: -172.107086 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.686212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096023 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.240 local terms energy: -163.993190 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.034 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -591.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616340 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.001 local terms energy: -151.369188 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.385 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: 219 Temperature: 1.050000 Total energy: -584.259193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597422 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.003 local terms energy: -157.370091 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -592.701626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980534 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.004 local terms energy: -157.629060 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.495 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963771 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.001 local terms energy: -153.122728 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -565.680324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235403 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.159 local terms energy: -144.841465 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -566.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073505 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.124 local terms energy: -141.122586 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -44.201 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.629226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.629226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630346 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.001 local terms energy: -131.812285 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 27.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -480.619962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.105165 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -137.618 Base-Backbone interact. energy: 0.352 local terms energy: -107.735736 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -36.666 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.789935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899563 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.000 local terms energy: -166.168117 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -607.473410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.473410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582834 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.917955 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.956 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -594.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934612 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -162.397403 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.111 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -587.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905498 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -155.172079 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.531 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -590.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685495 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -162.228 Base-Backbone interact. energy: 0.045 local terms energy: -161.675790 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -559.549687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.912664 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.033 local terms energy: -143.483349 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627219 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.468 local terms energy: -154.310364 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.053 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -551.045683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665474 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.002 local terms energy: -145.272009 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -45.732 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -487.678288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.333493 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.064 local terms energy: -137.121171 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.655 (S_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: -481.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.022314 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.280 local terms energy: -144.627217 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 26.983 (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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -614.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644857 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.360 local terms energy: -166.273685 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.937 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.857326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936368 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.281 local terms energy: -164.882410 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337111 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.010 local terms energy: -156.684201 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -598.541934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729088 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.002 local terms energy: -160.772310 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -576.910914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471026 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.636 local terms energy: -159.286449 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -574.986457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137606 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.000 local terms energy: -146.200971 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -557.281550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557435 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.003 local terms energy: -141.200389 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -558.173703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.173703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464352 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.004 local terms energy: -152.355362 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -489.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.013839 (E_RNA) where: Base-Base interactions energy: -360.492 where: short stacking energy: -134.442 Base-Backbone interact. energy: 1.640 local terms energy: -134.162179 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.112 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -493.613283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565208 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.004 local terms energy: -148.996157 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 27.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -612.103729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.280300 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.001 local terms energy: -166.171679 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.006 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -599.655247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768963 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.013 local terms energy: -152.793395 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315291 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.002 local terms energy: -160.403439 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999034 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.002 local terms energy: -160.423296 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -576.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072190 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.157 local terms energy: -146.836951 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -582.488424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708523 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.123 local terms energy: -151.387693 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -568.792195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152083 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.000 local terms energy: -139.828367 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -554.248267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.926531 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.004 local terms energy: -133.509078 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -45.809 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.982564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.982564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404533 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.127 local terms energy: -145.436634 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 26.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -497.508787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.508787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032702 (E_RNA) where: Base-Base interactions energy: -374.108 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.039 local terms energy: -127.885881 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -40.084 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -616.277129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.492521 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -173.226 Base-Backbone interact. energy: -0.293 local terms energy: -168.468058 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.195 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210288 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.003 local terms energy: -166.926113 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.937 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -601.709743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598554 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.002 local terms energy: -160.918622 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -594.019894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083271 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.006 local terms energy: -149.364274 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -583.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.604158 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.002 local terms energy: -154.944839 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -570.738323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391354 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -143.605195 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.567 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -566.171407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407632 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.289 local terms energy: -143.699733 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.764 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -565.012589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181470 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.003 local terms energy: -139.092765 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -479.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271394 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.004 local terms energy: -134.516122 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 26.324 (S_DIST_RNA) chem. 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: -533.208213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788156 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.002 local terms energy: -143.069697 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.903096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970425 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.000 local terms energy: -173.988962 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.126117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291449 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.050 local terms energy: -163.736689 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -594.090444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198714 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.027 local terms energy: -157.780053 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.322522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788882 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.001 local terms energy: -157.713954 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -570.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794034 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -143.712898 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -565.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294877 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.011 local terms energy: -158.628443 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.611 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -573.622630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.622630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230709 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -150.173468 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -568.624280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440570 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.011 local terms energy: -146.251736 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -557.234303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604710 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.006 local terms energy: -139.526693 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.679 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -482.846924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930983 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.025 local terms energy: -134.384754 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 25.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.136338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602983 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.122 local terms energy: -162.340454 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.830 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.067755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546713 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.005 local terms energy: -165.895939 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -593.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095859 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.004 local terms energy: -164.522215 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -52.122 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.336898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440497 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.003 local terms energy: -151.218507 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -590.398519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543806 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -153.959934 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -575.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741645 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.300849 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -561.670511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915323 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.002 local terms energy: -145.808552 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -559.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484598 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.001 local terms energy: -142.712012 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.326 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -564.499143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.589826 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.002 local terms energy: -138.333151 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -48.122 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -468.721174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038471 (E_RNA) where: Base-Base interactions energy: -373.135 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.120 local terms energy: -126.582280 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 30.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -594.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923972 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.000 local terms energy: -157.645722 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.694 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.154678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437716 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.008 local terms energy: -166.848601 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.189 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -603.261440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449540 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.000 local terms energy: -168.466973 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -592.981854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723951 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.002 local terms energy: -155.632516 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.212 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -579.224012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504740 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.004 local terms energy: -155.013547 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -580.419540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841319 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.001 local terms energy: -146.361265 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -559.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566246 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.006 local terms energy: -133.958669 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.465 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -570.505905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731665 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.001 local terms energy: -142.586812 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -553.877979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293127 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.005 local terms energy: -129.762113 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -45.775 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -478.064823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.573767 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.022 local terms energy: -124.950004 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 19.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.259634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574812 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.215 local terms energy: -163.249480 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.404 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422209 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.000 local terms energy: -161.418902 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.012159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.252765 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.060 local terms energy: -160.365223 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.653116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938263 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.006 local terms energy: -158.255951 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.284 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: 227 Temperature: 1.100000 Total energy: -585.805468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018896 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.001 local terms energy: -147.744423 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -577.953474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402227 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.004 local terms energy: -141.532700 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -569.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410973 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.197 local terms energy: -156.865089 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -542.713937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498814 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.121 local terms energy: -138.654471 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -560.229179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627983 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.002 local terms energy: -148.686940 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -466.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322729 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.070 local terms energy: -105.451481 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 18.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -607.170928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.170928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.517553 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.002 local terms energy: -163.603752 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -597.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409159 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.002 local terms energy: -161.192564 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -604.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943771 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.009 local terms energy: -163.039134 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -602.502477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572681 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -166.280300 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900257 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.005 local terms energy: -156.225468 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.633955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006092 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -148.098157 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.615 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -560.566355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853972 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.001 local terms energy: -145.428842 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -564.892715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928781 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.001 local terms energy: -143.650385 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.558 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -565.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055235 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.609 local terms energy: -146.287125 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -49.154 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -475.991382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.991382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765219 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.302 local terms energy: -123.952843 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.775108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.775108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942559 (E_RNA) where: Base-Base interactions energy: -449.791 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.150445 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -610.896563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324451 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -167.166083 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -596.341260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579189 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.004 local terms energy: -151.929421 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.229 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: 229 Temperature: 1.050000 Total energy: -589.343286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644005 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.002 local terms energy: -160.308793 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -52.559 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -586.830209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056401 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.023 local terms energy: -156.610985 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.669 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: 229 Temperature: 1.150000 Total energy: -575.287025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570288 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -146.203705 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -556.182134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714431 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.001 local terms energy: -140.202870 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -559.028974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.477323 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.413 local terms energy: -151.537067 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -552.655498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019626 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.007 local terms energy: -143.839586 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -466.641852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045457 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.178 local terms energy: -135.871857 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 24.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -618.781275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.781275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879481 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.001 local terms energy: -172.733274 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -51.727 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -612.411390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.411390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.698439 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.041 local terms energy: -165.258112 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140659 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.693959 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -604.053814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076069 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.757073 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -581.729799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798938 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.150 local terms energy: -149.131543 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.927 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -590.279361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539331 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.004 local terms energy: -149.841102 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.923862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.923862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.299228 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.575 local terms energy: -147.075882 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.852 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -554.605555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972695 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.010 local terms energy: -140.801226 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -566.799908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369803 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.020 local terms energy: -141.869214 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -484.476264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.476264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247671 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.337 local terms energy: -133.630911 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -617.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766098 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.019 local terms energy: -169.082870 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.954843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303427 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.004 local terms energy: -159.227708 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -597.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250544 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.000 local terms energy: -162.409682 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -599.411074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689117 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.003 local terms energy: -158.996876 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -50.080 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -586.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374376 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.001 local terms energy: -159.532073 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -586.065681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554439 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.045 local terms energy: -156.736985 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -571.041228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232755 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.001 local terms energy: -146.675007 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -567.141358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857037 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.047 local terms energy: -143.435217 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.632 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -544.422370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.422370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896481 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.028 local terms energy: -143.975425 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -468.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132225 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -132.344 Base-Backbone interact. energy: 0.714 local terms energy: -122.295763 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 16.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -616.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.194836 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.042 local terms energy: -177.754025 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.001953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193381 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.004 local terms energy: -166.381187 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.420 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -606.125447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245276 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.000 local terms energy: -162.850159 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -594.253937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665368 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.158 local terms energy: -154.100458 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.627 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -590.593591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831873 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.239 local terms energy: -158.227230 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -583.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068280 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -149.386745 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -585.250742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717683 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.096657 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -564.938563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157869 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.005 local terms energy: -153.393728 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -548.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272883 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.003 local terms energy: -139.353905 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -481.766072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696631 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.065 local terms energy: -119.249800 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -615.605177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.772010 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.002 local terms energy: -175.163302 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.007473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.007473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078505 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.001 local terms energy: -158.772083 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -597.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318464 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.123 local terms energy: -161.989714 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.226 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.283039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678767 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.334 local terms energy: -161.505479 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.936 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -592.939969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145479 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.002 local terms energy: -161.714864 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -559.359049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653455 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -156.637 Base-Backbone interact. energy: 0.511 local terms energy: -151.959132 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -573.749832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910826 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.012 local terms energy: -156.877659 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -572.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836189 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.290 local terms energy: -152.302245 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.426 (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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -561.468934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869770 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.123 local terms energy: -147.575132 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -470.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464767 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.001 local terms energy: -128.194746 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -613.508191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.508191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886301 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -169.895624 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -606.569659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727603 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -171.419 Base-Backbone interact. energy: 0.222 local terms energy: -161.494186 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -608.222982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450452 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.011 local terms energy: -167.570857 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.642 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.202326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640742 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.169 local terms energy: -146.278884 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.442 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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -579.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605914 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -161.813 Base-Backbone interact. energy: 1.068 local terms energy: -151.626527 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -583.405107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411347 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.012 local terms energy: -154.338899 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -562.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209429 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.245 local terms energy: -149.534506 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -565.549289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795559 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.025 local terms energy: -152.749977 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -558.851783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410957 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.007 local terms energy: -140.892454 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.645 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -475.952531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.952531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464849 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.002 local terms energy: -132.336620 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 17.512 (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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.797800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976686 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.000016 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.104 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: 235 Temperature: 0.950000 Total energy: -604.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129966 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.008 local terms energy: -162.811651 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274945 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.282 local terms energy: -163.658737 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -592.077714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444865 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.012 local terms energy: -161.613246 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.245 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865427 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.108278 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -577.903656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149854 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.618564 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.925 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: 235 Temperature: 1.200000 Total energy: -569.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394524 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.003 local terms energy: -146.799972 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.116 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -569.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709477 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.212 local terms energy: -142.751761 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.161 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: 235 Temperature: 1.300000 Total energy: -563.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961775 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.335 local terms energy: -147.618190 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -486.304070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687981 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.092 local terms energy: -124.501620 where: bonds (distance) C4'-P energy: -3.202 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -609.124991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426258 (E_RNA) where: Base-Base interactions energy: -448.558 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.007 local terms energy: -161.634795 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -597.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249538 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.288107 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.267 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -588.441260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605740 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.331 local terms energy: -153.611104 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.879277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112669 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.002 local terms energy: -149.761332 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.177570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512398 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.002 local terms energy: -152.772478 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -583.406316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723574 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.002 local terms energy: -161.949517 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.921 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: 236 Temperature: 1.200000 Total energy: -576.192484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500832 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.001 local terms energy: -136.456622 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.479 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -576.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145293 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -156.951 Base-Backbone interact. energy: 0.854 local terms energy: -157.592169 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -562.264429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648755 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.857279 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -473.429114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.429114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.009322 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.223 local terms energy: -112.606769 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 16.580 (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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -611.396727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631898 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.001 local terms energy: -172.916626 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -607.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391738 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.005 local terms energy: -160.490028 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -597.705864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035403 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.009 local terms energy: -166.079915 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -592.783643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132406 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.578 local terms energy: -155.368578 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -586.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004382 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.002 local terms energy: -159.793591 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -47.948 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -578.028759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163044 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.002 local terms energy: -148.925267 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.191 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -574.335311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804526 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.002 local terms energy: -145.100192 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -561.919748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209390 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -144.917090 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -560.833276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133022 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -161.134 Base-Backbone interact. energy: 0.092 local terms energy: -147.825455 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -483.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061258 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.026 local terms energy: -135.557215 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 19.636 (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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.816332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958401 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -167.446305 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.958639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025711 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -168.871 Base-Backbone interact. energy: 0.106 local terms energy: -161.816723 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.067 (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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -601.345629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443601 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.005 local terms energy: -159.385641 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.288 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: 238 Temperature: 1.050000 Total energy: -593.151047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308646 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.177 local terms energy: -158.611253 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -591.074003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948292 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.000 local terms energy: -166.552578 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.537 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.387616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566123 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.001 local terms energy: -150.744551 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -49.495 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: 238 Temperature: 1.200000 Total energy: -584.973176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305158 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.123 local terms energy: -149.863610 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -568.142076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661945 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.001 local terms energy: -147.922644 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -556.600396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079785 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.001 local terms energy: -146.095435 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.898 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: 238 Temperature: 1.350000 Total energy: -470.059326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.059326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673068 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.004 local terms energy: -129.042451 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 22.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -610.518619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.518619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.795415 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.002 local terms energy: -161.230577 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -611.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785246 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.004 local terms energy: -166.093946 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.374 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -606.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200165 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.003 local terms energy: -160.450211 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.633556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940235 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.002 local terms energy: -158.228414 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.345 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.838186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180983 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.041 local terms energy: -152.306168 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.647446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121662 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.078 local terms energy: -154.568592 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -583.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685062 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.807614 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -559.509422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834550 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.008 local terms energy: -148.508332 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -541.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602584 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.589 local terms energy: -136.552270 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -486.625029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.104193 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.692 local terms energy: -136.655303 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 23.479 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -616.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182985 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.001 local terms energy: -168.177871 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -52.117 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: 240 Temperature: 0.950000 Total energy: -606.532492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532810 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.001 local terms energy: -169.979704 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.984514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216140 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.123 local terms energy: -160.166078 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.855 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -596.267038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.267038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661592 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -168.567 Base-Backbone interact. energy: 0.055 local terms energy: -165.511553 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -582.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489581 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.002 local terms energy: -147.446830 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -51.517 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.506445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972507 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.000 local terms energy: -154.819307 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -573.673180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839806 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.005 local terms energy: -146.137305 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -561.573810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061565 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.002 local terms energy: -147.166600 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -499.414990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.414990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.061440 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.280 local terms energy: -133.732566 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 26.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -558.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258570 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.243 local terms energy: -148.454672 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -616.562888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.562888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.897897 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.030 local terms energy: -163.425217 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -52.524 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -607.287345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792322 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.002 local terms energy: -160.454231 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.907 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -584.311609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647425 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.017 local terms energy: -152.368489 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -582.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968715 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.004 local terms energy: -154.847815 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.382438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577877 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.000 local terms energy: -153.227444 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -46.780 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -575.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302456 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.164 local terms energy: -152.586551 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -568.585530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720314 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.003 local terms energy: -139.978239 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -558.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.256989 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.009 local terms energy: -145.686021 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -497.258127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.258127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757079 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.603 local terms energy: -148.735715 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 28.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -549.261483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561816 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.004 local terms energy: -143.206974 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -615.408345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.408345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889835 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.001 local terms energy: -176.501094 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -600.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946730 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.001 local terms energy: -161.997481 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666131 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.724662 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -51.539 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -581.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817032 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.003 local terms energy: -157.605566 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -584.265106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467548 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.010 local terms energy: -155.586287 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -574.688474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109411 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.013 local terms energy: -152.367150 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -577.686038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859692 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.440531 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -562.620518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376273 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.011 local terms energy: -145.557079 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -49.399 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -567.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954836 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.399 local terms energy: -140.477324 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -480.922294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.922294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.244723 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.001 local terms energy: -123.192809 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 26.322 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.656974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751285 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.003 local terms energy: -164.085130 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -608.154059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.154059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569049 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.001 local terms energy: -165.873781 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.813 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -597.279156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498189 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.002 local terms energy: -154.672716 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.689 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -595.528944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.528944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674449 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.001 local terms energy: -159.868554 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.974646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458386 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.072 local terms energy: -156.622283 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.628698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384626 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.045 local terms energy: -158.655924 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.531 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -576.273177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991268 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.002 local terms energy: -154.796514 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -548.858452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517146 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.001 local terms energy: -143.957927 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -552.078054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696294 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.017 local terms energy: -142.984170 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -483.764801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.764801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242041 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.047 local terms energy: -128.761093 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 31.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -613.306055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.306055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361638 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.942199 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -594.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490378 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.001 local terms energy: -151.801032 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -603.827070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998073 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.696 local terms energy: -160.282108 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.767583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951537 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.122 local terms energy: -159.086217 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.043655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331583 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.005 local terms energy: -161.054295 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -569.859946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252948 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.001 local terms energy: -137.944260 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.528054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938814 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.002 local terms energy: -145.707895 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -549.250558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453626 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.027 local terms energy: -138.452791 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -492.282639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.410304 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.038 local terms energy: -124.517192 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 26.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -548.779376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446965 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.166 local terms energy: -134.917008 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -609.871741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895328 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.002 local terms energy: -169.950278 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.147392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572586 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.042 local terms energy: -160.487802 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -583.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108001 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.041 local terms energy: -160.938545 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -579.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247530 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.000 local terms energy: -149.358849 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.708316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853575 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.000 local terms energy: -165.774137 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.019281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257568 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.000 local terms energy: -151.926078 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -561.799319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764920 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.617 local terms energy: -145.395777 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -547.426012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882531 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.125 local terms energy: -150.278843 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -487.235834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203555 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.002 local terms energy: -124.653478 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 28.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -560.305617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584252 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.001 local terms energy: -145.838865 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.600 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.540585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600581 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.002 local terms energy: -168.881710 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -615.276141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.276141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.380262 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.002 local terms energy: -169.281687 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.021 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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -603.536624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.569785 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -163.068754 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -53.124 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -577.212323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776780 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -147.835865 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.036 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.241736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710326 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.010 local terms energy: -157.811770 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -562.165609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898531 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.003 local terms energy: -149.156876 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.203 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -554.316882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636149 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.003 local terms energy: -128.967758 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -561.833165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.202209 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.043 local terms energy: -154.279432 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -544.798127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.798127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340778 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.009 local terms energy: -124.374011 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -476.887449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796896 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.001 local terms energy: -131.195586 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 25.909 (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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -613.253985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.253985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.465148 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.001 local terms energy: -166.010415 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.182879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513148 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.000 local terms energy: -159.541186 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -614.327874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.456749 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.005 local terms energy: -168.023621 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -597.955108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527232 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.292 local terms energy: -157.756964 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.706 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -583.532585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843067 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.123 local terms energy: -152.657161 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -574.027567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469221 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.016 local terms energy: -145.552019 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.265923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367681 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.002 local terms energy: -146.723154 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -566.450617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657162 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -140.664264 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -560.349220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806912 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -143.212532 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -486.939390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528140 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.000 local terms energy: -132.506307 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 28.589 (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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.626777 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.004 local terms energy: -165.861828 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -51.637 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -607.947678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039016 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.043 local terms energy: -168.398962 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.100 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.862699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172560 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.003 local terms energy: -166.590417 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796128 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.397369 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -576.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774941 (E_RNA) where: Base-Base interactions energy: -419.504 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.047 local terms energy: -158.117293 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.935651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551738 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -142.496227 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -589.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986970 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.042 local terms energy: -159.704138 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -567.325385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821032 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.002 local terms energy: -160.907174 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -573.399706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838515 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.007 local terms energy: -150.769046 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -503.980787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.980787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925148 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.122 local terms energy: -144.292288 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 26.944 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498155 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -176.150 Base-Backbone interact. energy: -0.000 local terms energy: -164.621423 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -605.071794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.366885 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -179.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.392346 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.978829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160323 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.010 local terms energy: -163.671160 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -52.131 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -580.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293680 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.632 local terms energy: -153.723541 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -595.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183604 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -157.687336 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.576958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786286 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.810382 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -574.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928615 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -145.513561 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.677 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -562.960077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304633 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.003 local terms energy: -148.562041 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -557.257882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685727 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.007 local terms energy: -139.623182 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -48.213 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: 249 Temperature: 1.350000 Total energy: -489.727256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.322910 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.006 local terms energy: -145.923555 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 28.596 (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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.258429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.258429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531224 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -173.129414 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.100035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261676 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.001 local terms energy: -164.226394 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000820 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.165 local terms energy: -159.120194 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -590.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455413 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -148.586943 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -585.748436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208523 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -165.771 Base-Backbone interact. energy: 0.367 local terms energy: -157.666357 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -586.865756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116342 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.001 local terms energy: -161.944103 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.620 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -577.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452744 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -160.397 Base-Backbone interact. energy: 1.583 local terms energy: -155.176478 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -563.201839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652256 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.043 local terms energy: -148.091758 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -542.479174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848659 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.007 local terms energy: -136.137876 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -466.451739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.451739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.138608 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.171 local terms energy: -130.152774 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 27.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.712612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799776 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.308522 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.368047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722232 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.000 local terms energy: -169.349104 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -592.619730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888248 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.000 local terms energy: -160.855487 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.816 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -595.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827814 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.002 local terms energy: -152.656192 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.652559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846283 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -153.836842 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.809 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -575.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055868 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.886743 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -565.207313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537878 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.290 local terms energy: -147.797120 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -558.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831175 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.025 local terms energy: -152.303143 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355888 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.132 local terms energy: -126.883654 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -496.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133568 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.002 local terms energy: -137.742425 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 27.142 (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: 252 Temperature: 0.900000 Total energy: -606.693037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789629 (E_RNA) where: Base-Base interactions energy: -444.992 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.041 local terms energy: -161.842282 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -600.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701252 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.720445 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -600.657346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767464 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.353884 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -53.048 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.762086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.762086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903145 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.021 local terms energy: -149.696831 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -46.852 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -581.777058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896007 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -165.446 Base-Backbone interact. energy: 0.135 local terms energy: -152.152765 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -584.359891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582514 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.016 local terms energy: -154.257303 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.836 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -560.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941917 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.102 local terms energy: -142.154672 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -563.705553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866191 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.240 local terms energy: -151.059451 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.552 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -551.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199503 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.002 local terms energy: -146.383458 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -504.639869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.639869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556221 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.912173 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 25.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.458543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477321 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.581 local terms energy: -161.624419 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.709 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -599.350094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470733 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.211 local terms energy: -158.712187 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.950424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116230 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.002 local terms energy: -161.052596 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.836413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313255 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.321 local terms energy: -162.880964 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -50.491 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513117 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.001 local terms energy: -147.339885 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.258481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855326 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.001 local terms energy: -149.676069 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.749 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -558.859352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420048 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.004 local terms energy: -146.598367 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.532 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -566.271982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710645 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.576 local terms energy: -141.718124 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -555.916638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271560 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -134.787473 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.556 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -491.040400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.040400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691195 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -148.722 Base-Backbone interact. energy: 0.370 local terms energy: -136.590379 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 30.651 (S_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: 254 Temperature: 0.900000 Total energy: -610.766542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906097 (E_RNA) where: Base-Base interactions energy: -448.844 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.060532 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.016633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122129 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.009 local terms energy: -168.272801 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.955434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082369 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -161.363974 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -589.958006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412627 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.042 local terms energy: -159.581290 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -598.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484385 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.078643 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -569.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751536 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.576 local terms energy: -142.160948 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -569.874321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892815 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.584193 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -562.302433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539928 (E_RNA) where: Base-Base interactions energy: -410.340 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.469 local terms energy: -152.089060 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551687 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -155.495 Base-Backbone interact. energy: 0.080 local terms energy: -143.535475 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -476.449151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928520 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.005 local terms energy: -120.979501 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 25.479 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.986780 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.000 local terms energy: -165.588373 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -612.864015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972538 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.000 local terms energy: -169.305140 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.272 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -603.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.655744 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -167.607271 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -588.988579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213314 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.001 local terms energy: -150.450141 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.499 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.724098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824513 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.001 local terms energy: -148.914781 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -580.419481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969239 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -166.665 Base-Backbone interact. energy: 1.576 local terms energy: -157.010794 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -579.055808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366272 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.001 local terms energy: -157.989833 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186107 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.076 local terms energy: -144.871554 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -546.256254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.256254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492629 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.214 local terms energy: -134.705645 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.842 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -479.177914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.177914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.579933 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.027 local terms energy: -138.740961 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 26.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -617.277024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.277024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614048 (E_RNA) where: Base-Base interactions energy: -452.718 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.004 local terms energy: -164.891998 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -606.026047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279312 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -169.722638 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -593.982055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449504 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.845877 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -46.861 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -599.397843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575875 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -160.987522 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.902329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224947 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.283 local terms energy: -147.095654 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.212 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -565.557886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622142 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.289 local terms energy: -150.046227 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -558.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661014 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.125 local terms energy: -138.477082 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -567.736936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008533 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -140.449205 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -553.695602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106357 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.003 local terms energy: -137.481568 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -493.464165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095655 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.004 local terms energy: -134.233741 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 24.631 (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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.871672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.871672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.168675 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.003 local terms energy: -172.725115 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -609.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235743 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.006 local terms energy: -162.707524 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.218575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392311 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.003 local terms energy: -160.425376 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.192107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358051 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.174446 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.862450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151869 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.043 local terms energy: -154.100767 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.574 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873663 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.002 local terms energy: -148.520270 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.466523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901619 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.004 local terms energy: -145.515785 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -560.318767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549188 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.240 local terms energy: -140.350561 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -45.935 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -551.719833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004271 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.003 local terms energy: -144.333067 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -506.207115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.927394 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.005 local terms energy: -141.508257 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 25.720 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.452304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.452304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496718 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.000 local terms energy: -168.588826 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.976980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117141 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.006 local terms energy: -166.166735 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468104 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.000 local terms energy: -153.490203 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -49.554 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.889483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162786 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.004 local terms energy: -158.835111 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575298 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.003 local terms energy: -150.359008 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.640 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -563.327010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983412 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.006 local terms energy: -136.572272 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -574.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327981 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.016 local terms energy: -155.453064 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -566.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515800 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.157 local terms energy: -137.908415 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -549.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930998 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.001 local terms energy: -141.398843 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.525 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -506.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.991052 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.631 local terms energy: -142.841939 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 25.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -615.691534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999798 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.001 local terms energy: -169.663637 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -606.099140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209246 (E_RNA) where: Base-Base interactions energy: -446.966 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.011 local terms energy: -159.671649 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.693030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766505 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.005 local terms energy: -156.573958 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185896 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.528 local terms energy: -162.234165 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.334 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -577.977655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708542 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.002 local terms energy: -147.261085 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.480 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -592.520536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939148 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.941518 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.580 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: 259 Temperature: 1.200000 Total energy: -577.621575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878748 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.009 local terms energy: -147.814435 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.561 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -567.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715248 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.004 local terms energy: -150.704823 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -548.405533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981202 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.001 local terms energy: -141.683530 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.517383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523820 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.002 local terms energy: -137.541779 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 24.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -620.009896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.009896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.421707 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.289 local terms energy: -172.489897 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -52.974 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.596740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882858 (E_RNA) where: Base-Base interactions energy: -454.030 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.050 local terms energy: -150.802811 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -602.947430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026589 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.003 local terms energy: -162.883724 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.931 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -600.173856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236055 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.712577 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -581.380529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690949 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -150.264511 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.563 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -568.867344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527517 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -146.399836 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -561.727509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982196 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.004 local terms energy: -148.563087 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -563.846352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244579 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.041 local terms energy: -156.113714 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.844 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -509.201594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701586 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.292 local terms energy: -148.451536 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 27.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -549.923508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233045 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.002 local terms energy: -134.183169 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -49.144 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536534 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.005 local terms energy: -167.787365 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046844 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.042 local terms energy: -164.962540 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.851 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -593.039523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325369 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.002 local terms energy: -150.778002 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.374 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.034701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165679 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.003 local terms energy: -162.158993 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783267 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.002 local terms energy: -152.055343 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -560.591289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271820 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.008 local terms energy: -151.846860 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -562.494778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153192 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.051 local terms energy: -143.438080 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -563.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376739 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.009 local terms energy: -148.057086 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -499.654574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.654574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418665 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.047 local terms energy: -137.780063 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 27.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -550.191139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550016 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.001 local terms energy: -144.386714 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.099087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177575 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.015 local terms energy: -171.166254 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170836 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -166.501823 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -595.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119942 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.418859 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.970 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -591.495148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.495148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651769 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.797557 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -52.530 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -572.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174289 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.196 local terms energy: -149.939854 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.841049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942069 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.002 local terms energy: -147.083438 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -569.064772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496038 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.002 local terms energy: -149.158020 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.836 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -568.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546014 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.004 local terms energy: -157.245864 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -549.160028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489265 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.001 local terms energy: -145.182150 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -493.327809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540579 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.128 local terms energy: -147.721839 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 29.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.841909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971888 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -169.682 Base-Backbone interact. energy: 0.174 local terms energy: -163.976610 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -51.234 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.078659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232257 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.594562 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -606.203353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.661272 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.000 local terms energy: -167.174798 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.837 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -595.037365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529384 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.004 local terms energy: -161.459409 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -564.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913167 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -140.602323 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -46.959 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: 263 Temperature: 1.150000 Total energy: -569.494175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706791 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -137.826917 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -49.038 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: 263 Temperature: 1.200000 Total energy: -583.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972474 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.831397 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -555.269197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874257 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.002 local terms energy: -140.172964 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -555.008291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260047 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.012 local terms energy: -139.559911 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -491.390373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485336 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.001 local terms energy: -144.250221 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 28.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.934271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292214 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.001 local terms energy: -162.547543 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.859 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724338 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.505 local terms energy: -170.988489 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.925064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060942 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.158 local terms energy: -160.976346 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -596.435675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623539 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -159.675680 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.245 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -577.850626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928800 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.011 local terms energy: -142.066122 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -586.589345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013036 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.490513 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.135720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745426 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -141.058194 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -563.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841588 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.241 local terms energy: -128.823434 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -550.138706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.138706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303882 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.416 local terms energy: -140.482231 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -479.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118058 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.047 local terms energy: -132.831992 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 25.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -603.326677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531708 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.014 local terms energy: -168.753523 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622105 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.002 local terms energy: -165.210056 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.278 (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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -602.781860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044382 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.001 local terms energy: -162.134654 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.959994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471220 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.005 local terms energy: -146.539655 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -589.324108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.324108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415832 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.005 local terms energy: -164.854523 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -569.731187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068269 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.000 local terms energy: -148.469388 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -572.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156025 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.280 local terms energy: -149.489514 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.884 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -568.876093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085261 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.028 local terms energy: -159.889976 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -540.531122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.531122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.654011 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.214 local terms energy: -138.030145 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -477.881494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868060 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.044 local terms energy: -134.752299 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 28.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.921538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977222 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.360 local terms energy: -171.927531 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -597.637401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256490 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.002 local terms energy: -165.776061 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.015774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452940 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.044 local terms energy: -149.645456 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.796 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.547806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090528 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.052 local terms energy: -159.316485 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -556.643642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685133 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -154.619 Base-Backbone interact. energy: 1.312 local terms energy: -141.193277 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -589.682740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262023 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.004 local terms energy: -159.447708 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.664 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.014387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305037 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.006 local terms energy: -145.472794 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.322 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: 266 Temperature: 1.250000 Total energy: -575.138758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183281 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.003 local terms energy: -142.257729 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.075 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -531.184394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940386 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.007 local terms energy: -134.076767 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -506.888919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014810 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.030 local terms energy: -134.224498 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 26.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.522870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702352 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.003 local terms energy: -165.262401 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -600.178391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668962 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.009 local terms energy: -159.948110 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -580.417071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542735 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.788416 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -588.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532249 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.853627 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.208 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -571.507887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892745 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.003 local terms energy: -150.545065 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.405571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949313 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.000 local terms energy: -153.016983 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.670 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -568.849104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484545 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.011 local terms energy: -148.283120 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -558.352237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894669 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.047 local terms energy: -149.157899 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -49.307 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -523.645447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129031 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.023 local terms energy: -115.880576 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -502.539767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.539767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042840 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.285 local terms energy: -148.776814 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 25.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560083 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.239 local terms energy: -169.198179 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140429 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -171.177 Base-Backbone interact. energy: 0.013 local terms energy: -162.595653 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.932731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959001 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.981014 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.191 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.195634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384471 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.003 local terms energy: -153.739936 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.649 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -585.339189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735332 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.042 local terms energy: -153.469018 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -573.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130447 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.003 local terms energy: -150.056875 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -576.092525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145136 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.004 local terms energy: -148.927638 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -563.610645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135548 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -149.069385 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -531.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333517 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.242 local terms energy: -135.829106 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -498.039104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.298622 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.045 local terms energy: -141.833191 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 26.260 (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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.080128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358990 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.530922 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.117 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244943 (E_RNA) where: Base-Base interactions energy: -449.353 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.005 local terms energy: -154.121828 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252295 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.253 local terms energy: -155.755166 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.299751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568808 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.003 local terms energy: -166.765982 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.100 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.529545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697481 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.024 local terms energy: -149.480314 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.370475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614890 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -154.159440 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -575.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887525 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.003 local terms energy: -155.304551 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -548.338431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641207 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.061 local terms energy: -129.568747 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -563.050351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657250 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.172 local terms energy: -142.190018 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.922 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -504.372626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308982 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.076 local terms energy: -146.346265 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 26.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.628835 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -174.881 Base-Backbone interact. energy: 0.766 local terms energy: -163.546243 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -601.355135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461969 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.001 local terms energy: -158.279728 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.738385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984211 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.041 local terms energy: -163.140639 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -591.773824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986602 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -156.191388 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -593.099000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.099000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447627 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.001 local terms energy: -165.632996 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.350107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749907 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -162.580 Base-Backbone interact. energy: 1.353 local terms energy: -150.784605 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.105 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.556092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806093 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.576 local terms energy: -144.403614 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.345 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: 270 Temperature: 1.250000 Total energy: -547.139509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544854 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.045 local terms energy: -139.549690 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -560.045419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544658 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -140.597350 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -484.473363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097459 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.000 local terms energy: -139.689368 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 26.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.791130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044165 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.044 local terms energy: -159.526307 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -613.759962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.759962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934906 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.002 local terms energy: -169.507932 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -48.866 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -598.507032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737191 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.280 local terms energy: -168.219227 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.284210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608316 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.002 local terms energy: -152.423797 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.083068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976062 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.003 local terms energy: -155.041591 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -578.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.425528 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.050 local terms energy: -152.327574 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.967 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -569.367694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675282 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -153.402538 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.010 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: 271 Temperature: 1.250000 Total energy: -562.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.414407 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.001 local terms energy: -147.935977 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -50.473 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -531.020703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.020703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429317 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.110 local terms energy: -130.273488 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -488.576853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245288 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -155.869 Base-Backbone interact. energy: 2.241 local terms energy: -132.455247 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 28.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.560512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794652 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.004 local terms energy: -169.031038 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.031 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961176 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -155.147909 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -599.016121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314926 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.969347 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.467 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -596.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938395 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.001 local terms energy: -159.554782 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.325121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470908 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.004 local terms energy: -149.891043 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -580.824873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225117 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.241 local terms energy: -151.487012 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.192 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.051596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172688 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.064 local terms energy: -145.867378 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -556.018977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884585 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.006 local terms energy: -149.764062 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.202273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.202273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107530 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.001 local terms energy: -135.877596 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 25.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -525.679490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333309 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.287 local terms energy: -133.098076 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -618.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.094639 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.000 local terms energy: -172.742142 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.569566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092578 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.283 local terms energy: -164.370766 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.596 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -589.107113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291346 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.000 local terms energy: -154.515786 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.470513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584241 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.000 local terms energy: -160.520562 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -589.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894381 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.002 local terms energy: -159.614227 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -580.970452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215887 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.381541 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -577.758069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248554 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.002 local terms energy: -152.800104 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.920403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507799 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.122 local terms energy: -136.746561 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -487.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939469 (E_RNA) where: Base-Base interactions energy: -382.072 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.603 local terms energy: -132.406631 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 26.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -552.627632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989189 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.001 local terms energy: -144.555500 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.435928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.736257 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.000 local terms energy: -168.562742 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.092070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202684 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.002 local terms energy: -163.427943 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -596.308000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452206 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.136263 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.075 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.594958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910836 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.057 local terms energy: -156.795288 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -574.378689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749295 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -144.168857 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -590.877846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678236 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.024 local terms energy: -155.674097 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -568.733173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.733173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917490 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.125 local terms energy: -143.849920 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -47.809 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -563.780947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322369 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.003 local terms energy: -147.820754 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -49.494 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -556.688666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.195015 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.001 local terms energy: -137.022772 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -479.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.096051 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.217 local terms energy: -137.636958 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 29.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.570942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.570942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.784845 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.122 local terms energy: -167.728453 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.991 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -606.941667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960829 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.005 local terms energy: -163.323525 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.521 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -587.756417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970084 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.005 local terms energy: -154.537177 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -596.724855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838160 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.001 local terms energy: -168.102739 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.689288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838157 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -150.719298 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347650 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.011 local terms energy: -145.273721 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -47.523 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507257 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.037765 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -569.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458473 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -149.021708 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -48.165 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -547.060543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.060543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575952 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -154.291 Base-Backbone interact. energy: 1.567 local terms energy: -145.839664 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -51.554 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -472.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488592 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.044 local terms energy: -129.749257 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 26.637 (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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -615.210513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.210513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.462550 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.165 local terms energy: -170.191415 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -612.552910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.861377 (E_RNA) where: Base-Base interactions energy: -446.239 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.000 local terms energy: -166.622004 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -604.767942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009024 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.129 local terms energy: -164.931938 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.096 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -588.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799655 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.922788 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.512 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -585.774897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927566 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -151.443377 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.762671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875781 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.014 local terms energy: -146.643853 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -575.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879890 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.161 local terms energy: -155.674504 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487548 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.223 local terms energy: -152.989110 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -539.882570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331953 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.138 local terms energy: -136.244403 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -483.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341680 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.214 local terms energy: -123.065618 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 26.370 (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: 277 Temperature: 0.900000 Total energy: -612.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.392209 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -176.544 Base-Backbone interact. energy: -0.141 local terms energy: -163.125785 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -611.801991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.801991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075391 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.001 local terms energy: -167.530718 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -609.126406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.126406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307159 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -172.264385 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.112032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142508 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.000 local terms energy: -162.977223 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.454 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: 277 Temperature: 1.100000 Total energy: -588.520285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838240 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.135 local terms energy: -159.789124 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.969 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -588.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590452 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.016 local terms energy: -152.110267 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -564.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194067 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.001 local terms energy: -145.692620 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.386 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -560.514108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824907 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.044 local terms energy: -156.721451 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.874 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -534.979414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880589 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.379 local terms energy: -137.158427 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -477.041047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.527635 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.124 local terms energy: -126.909470 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 26.487 (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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.362319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642645 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.323654 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -604.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488372 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.000 local terms energy: -159.816415 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.515 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -596.097270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203838 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.041 local terms energy: -158.270849 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.584883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752451 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.000 local terms energy: -165.150446 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -591.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.211954 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.010 local terms energy: -162.726245 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791829 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.009 local terms energy: -152.296690 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.812328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318130 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.045 local terms energy: -151.647154 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.971 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -568.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.932859 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.000 local terms energy: -144.515494 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -487.589254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003760 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.005 local terms energy: -122.057479 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 26.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -523.896964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671353 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -148.069 Base-Backbone interact. energy: 0.438 local terms energy: -134.317597 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -611.924415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.227433 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.006 local terms energy: -167.368515 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.162 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.424565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597083 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.160 local terms energy: -162.501738 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -594.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289676 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.003 local terms energy: -159.188162 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.906 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -593.699264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837037 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.003 local terms energy: -158.589066 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.787805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899190 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -146.775234 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.111 (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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -583.819466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579548 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.000 local terms energy: -167.819284 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -581.581328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885239 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -155.176572 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.040 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -505.774597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636997 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.295 local terms energy: -148.855853 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 27.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -554.065626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656221 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.158 local terms energy: -148.405808 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.965 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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -538.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166504 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.001 local terms energy: -139.042275 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.356 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: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -607.512811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595850 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.242 local terms energy: -164.501396 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -604.710222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920472 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.575 local terms energy: -166.662318 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337646 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.196 local terms energy: -156.286567 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -591.609319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777975 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.575 local terms energy: -164.847600 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -50.433 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -583.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246065 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.003 local terms energy: -151.051142 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.700 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.729367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202764 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.135 local terms energy: -152.828881 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.304 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -570.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091296 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.003 local terms energy: -144.794919 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -46.631 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: 280 Temperature: 1.250000 Total energy: -491.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.352573 (E_RNA) where: Base-Base interactions energy: -383.243 where: short stacking energy: -147.021 Base-Backbone interact. energy: 0.303 local terms energy: -135.126130 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 25.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -560.963655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114212 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.023 local terms energy: -149.117173 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -529.960298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534576 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.282 local terms energy: -131.651299 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.376 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.666094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.896655 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.047 local terms energy: -164.675963 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.204129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208316 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -166.936 Base-Backbone interact. energy: 0.423 local terms energy: -160.650815 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036404 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.000 local terms energy: -155.031557 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -597.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593451 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.009 local terms energy: -164.948064 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.459813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023198 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.002 local terms energy: -156.426146 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -584.650661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036669 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.176 local terms energy: -162.753113 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.128685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405852 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.007907 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -49.171 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -558.276315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669275 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.023 local terms energy: -149.655161 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -504.472391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588326 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.005 local terms energy: -144.565471 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 26.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -525.975894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.975894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968192 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.001 local terms energy: -139.330300 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -612.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776861 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -172.198638 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.939388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093607 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.291 local terms energy: -162.361618 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -605.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783231 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.001 local terms energy: -162.151663 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.239 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.934958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.112899 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.001 local terms energy: -161.846475 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -588.304071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394271 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.000 local terms energy: -150.384646 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.495893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892638 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.214 local terms energy: -150.206148 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -574.658303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898669 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.002 local terms energy: -139.904401 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -570.844890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251006 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.003 local terms energy: -134.954259 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -541.130151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280774 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.135 local terms energy: -129.271560 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -477.302079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282558 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.008 local terms energy: -138.707251 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 25.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -618.625287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.625287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.770371 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.239 local terms energy: -171.021579 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.145 (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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.369105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546693 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.000 local terms energy: -167.283301 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.557 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -591.198924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293168 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.002 local terms energy: -153.927859 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -586.507917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741853 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -163.500 Base-Backbone interact. energy: 0.103 local terms energy: -160.881234 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.576 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: 283 Temperature: 1.100000 Total energy: -588.109084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431556 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.000 local terms energy: -150.567273 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.969 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -577.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288277 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.025 local terms energy: -151.577401 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -570.160463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389299 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.002 local terms energy: -144.064446 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -567.545145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750228 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.333629 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -548.153322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.153322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644404 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.006 local terms energy: -147.172612 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.718338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.718338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408775 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.020 local terms energy: -134.721250 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 26.690 (S_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: 284 Temperature: 0.900000 Total energy: -618.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.802948 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.123 local terms energy: -174.217299 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.611124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691278 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.000 local terms energy: -160.216981 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.444 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.163096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.489619 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.002 local terms energy: -163.201976 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.313465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442140 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.004 local terms energy: -152.029075 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.238569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653695 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.240 local terms energy: -149.575165 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.721 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.475866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609631 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -163.885 Base-Backbone interact. energy: 0.150 local terms energy: -151.336566 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.086 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -577.384512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642930 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.000 local terms energy: -153.529877 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -562.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728065 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.001 local terms energy: -145.161125 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -554.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156436 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.000 local terms energy: -130.852606 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -485.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856655 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.390 local terms energy: -126.410258 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 25.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.382632 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.785678 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -597.341469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527744 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.008 local terms energy: -156.427446 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.925944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631651 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.001 local terms energy: -161.498454 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.237 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.562432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098254 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.929097 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.334 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -583.781458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943703 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.004 local terms energy: -153.820843 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -578.497130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859923 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -149.046659 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -578.400833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592220 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.002 local terms energy: -148.650789 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -554.257403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954801 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -138.463537 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -543.109766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449998 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.020 local terms energy: -142.711523 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -485.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192168 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.001 local terms energy: -128.052852 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 28.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586258 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.002 local terms energy: -161.123525 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -608.361063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.361063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.444063 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.000 local terms energy: -158.897500 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -601.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295386 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.124 local terms energy: -160.325593 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.738 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: 286 Temperature: 1.050000 Total energy: -591.635211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905874 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.003 local terms energy: -159.106990 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.152 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -589.384763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586615 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.012 local terms energy: -159.459953 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -51.190 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -576.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595916 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.000 local terms energy: -159.112773 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.368 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -569.302486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554629 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.004 local terms energy: -149.239724 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.784 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -569.815522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.815522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008044 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.047 local terms energy: -142.902327 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.864 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -560.195818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376055 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.199 local terms energy: -151.093246 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -479.005064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861262 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.016 local terms energy: -121.805444 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 26.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122812 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.002 local terms energy: -168.531599 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.483 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -603.174146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507112 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.001 local terms energy: -164.076726 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933169 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.181 local terms energy: -159.359217 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -585.675617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889951 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.122 local terms energy: -162.987035 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.147 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -589.802675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999322 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -151.188322 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.249 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.241509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536387 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.032 local terms energy: -152.094348 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534125 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.324 local terms energy: -155.516443 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -567.386207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568379 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.925035 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.969 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -558.014856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393200 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.002 local terms energy: -142.371182 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.786 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: 287 Temperature: 1.350000 Total energy: -490.883852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.034741 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.001 local terms energy: -139.537407 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 27.151 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -606.344888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475897 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.000 local terms energy: -160.813779 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.613 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -604.565597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.565597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777294 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.896 local terms energy: -167.653732 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139557 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.009 local terms energy: -156.523579 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -597.578215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634033 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -165.389814 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108924 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.586 local terms energy: -163.048502 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -574.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060250 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.001 local terms energy: -144.997056 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -567.865868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015580 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.090 local terms energy: -142.876374 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -563.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586127 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.004 local terms energy: -151.904599 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -560.046228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528392 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.011 local terms energy: -136.698716 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.901 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -488.760820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900021 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.157 local terms energy: -143.143385 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 26.139 (S_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: 289 Temperature: 0.900000 Total energy: -611.202206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414227 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.580 local terms energy: -165.983708 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -609.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211644 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.128 local terms energy: -166.857400 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -52.020 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -597.848198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219895 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.900157 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -595.011537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583801 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.002 local terms energy: -165.928997 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.038 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -587.290895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686986 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.004 local terms energy: -157.191827 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -573.763798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160961 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.300 local terms energy: -151.040752 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -577.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200560 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -163.578 Base-Backbone interact. energy: 0.702 local terms energy: -154.920674 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -577.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773826 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.020 local terms energy: -157.431579 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -552.325284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367831 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.060 local terms energy: -146.279641 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -48.601 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -485.179847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190853 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.217 local terms energy: -134.082377 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 29.011 (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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.812427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996974 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.000 local terms energy: -172.930798 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515042 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.001 local terms energy: -167.376884 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.901 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.851718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017960 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.004 local terms energy: -155.605007 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.106582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339473 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.007 local terms energy: -158.270360 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -595.161796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390059 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.004 local terms energy: -159.679287 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -570.048886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413745 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.043 local terms energy: -136.286739 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938554 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.123 local terms energy: -144.163283 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -571.080114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633693 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.003 local terms energy: -149.299435 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -566.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721945 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.001 local terms energy: -150.544843 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -491.346516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.346516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593874 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.361 local terms energy: -119.569884 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 30.247 (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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -614.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156834 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.001 local terms energy: -167.386928 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.419922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702884 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.200791 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.293757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399691 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.004 local terms energy: -155.394353 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.734 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -590.919149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202184 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.006 local terms energy: -161.156063 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.116681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595807 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.001 local terms energy: -147.433988 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -577.484590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859053 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.000 local terms energy: -158.021694 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -553.262336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219348 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.022 local terms energy: -139.608566 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -575.820510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892884 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.163 local terms energy: -145.841442 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -573.999593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277879 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.213 local terms energy: -148.763717 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -499.275587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074010 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -149.491 Base-Backbone interact. energy: -1.016 local terms energy: -139.836856 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 26.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495215 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.002 local terms energy: -162.103920 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.118 (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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -614.167016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.167016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255046 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -168.544577 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.505 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548098 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.007 local terms energy: -163.308778 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.087791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191887 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.005 local terms energy: -154.037171 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.976426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131591 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.000 local terms energy: -149.809863 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -49.624 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: 292 Temperature: 1.150000 Total energy: -578.491112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695808 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.297 local terms energy: -148.348699 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -577.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564549 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.041 local terms energy: -147.367628 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.787668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895169 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.002 local terms energy: -140.233520 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -48.712 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -556.229682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713319 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.002 local terms energy: -137.556640 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -499.625864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802578 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.003 local terms energy: -142.824335 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 27.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.124003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.509300 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.002 local terms energy: -164.678050 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -603.294618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.294618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565992 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.037 local terms energy: -170.377558 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.087 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: 293 Temperature: 1.000000 Total energy: -595.428260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.428260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050356 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.002 local terms energy: -164.377710 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -48.801 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -597.915492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155047 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.202506 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036168 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.042 local terms energy: -158.393857 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462425 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.003 local terms energy: -157.689198 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -571.458529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113980 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.486 local terms energy: -141.892214 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.326542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092022 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.897824 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.475 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -551.764498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088150 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.001 local terms energy: -155.530964 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.235 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -510.206209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538625 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.002 local terms energy: -140.472406 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 30.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -618.463863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.463863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.588597 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -176.307952 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.478598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809060 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.239 local terms energy: -151.400424 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677588 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.007 local terms energy: -158.113599 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -602.528927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578787 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.000 local terms energy: -168.306533 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -583.482856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632983 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.008 local terms energy: -146.742893 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268938 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -162.340 Base-Backbone interact. energy: 0.109 local terms energy: -158.816014 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -569.453949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667752 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.008 local terms energy: -147.868977 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.467 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -571.515480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906127 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.005 local terms energy: -157.553547 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -563.666409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103722 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.004 local terms energy: -150.667649 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.267 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: 294 Temperature: 1.350000 Total energy: -498.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668504 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.002 local terms energy: -130.837411 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 31.579 (S_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: -618.185016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497592 (E_RNA) where: Base-Base interactions energy: -447.878 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.077 local terms energy: -170.543327 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -53.771 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.489733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890462 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.697105 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.479 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: 295 Temperature: 1.000000 Total energy: -605.283647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470900 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.004 local terms energy: -167.415972 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.447772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589053 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.330 local terms energy: -156.221711 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -569.474084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073678 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -149.778939 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.497639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678153 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.003 local terms energy: -151.280321 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -581.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181473 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -163.305863 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -567.583301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775303 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.053 local terms energy: -143.876976 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.742 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -564.985811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648876 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.240 local terms energy: -137.713028 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -485.333310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898115 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.000 local terms energy: -145.974765 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 28.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.161831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529552 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.005 local terms energy: -167.519125 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870875 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.001 local terms energy: -169.654224 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579259 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.375853 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -587.803266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953547 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -152.637326 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.276 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.064303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087708 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.280 local terms energy: -148.533973 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -565.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515646 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.041 local terms energy: -141.227992 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.037585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493319 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.002 local terms energy: -136.138662 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -47.931 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.248828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974180 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.081 local terms energy: -138.469644 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -556.753805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.094475 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.004 local terms energy: -145.811826 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.980 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -489.535050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.535050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218574 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.591 local terms energy: -144.612090 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 28.684 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.177510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.225841 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.006 local terms energy: -155.328260 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -609.025121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.397558 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.001 local terms energy: -166.738236 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -598.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213232 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.003 local terms energy: -167.330778 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -588.956781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124003 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.043 local terms energy: -157.845796 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.206468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389394 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.004 local terms energy: -154.416920 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.551 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.598590 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.013 local terms energy: -148.852974 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.647530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.647530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045962 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.621 local terms energy: -138.938212 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -556.419170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818409 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -162.504 Base-Backbone interact. energy: 0.806 local terms energy: -137.248127 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -569.903248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178712 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.000 local terms energy: -153.147866 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -49.169 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -482.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.565028 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.003 local terms energy: -120.890315 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 28.426 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.929487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.189276 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.279 local terms energy: -168.931393 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -51.355 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.847833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965305 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.006 local terms energy: -157.413010 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.385257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609537 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.003 local terms energy: -153.572134 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.057 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -592.692855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227672 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.001 local terms energy: -157.058942 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.111 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -583.624465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774381 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.045 local terms energy: -158.056001 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.096349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553798 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.004 local terms energy: -144.005430 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.827 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.410335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738907 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.042 local terms energy: -152.893521 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.685 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -561.729431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927529 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.280 local terms energy: -143.953230 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.963 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -552.368801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663045 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.001 local terms energy: -153.421924 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -46.504 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -482.010612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.010612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652267 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.011 local terms energy: -128.836353 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 27.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -616.119365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.119365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.424483 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.000 local terms energy: -171.994267 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665571 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.706679 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.362 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770188 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.238 local terms energy: -157.822539 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.119 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.322422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621182 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.056 local terms energy: -155.313876 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.922884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453096 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.004 local terms energy: -151.668818 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.265 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: 299 Temperature: 1.150000 Total energy: -568.360399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989803 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -157.126 Base-Backbone interact. energy: -1.194 local terms energy: -150.840282 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -568.941132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141348 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -153.874798 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -572.671033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248184 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.003 local terms energy: -152.864623 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.431 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: 299 Temperature: 1.300000 Total energy: -554.425122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695586 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.292 local terms energy: -134.267191 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -498.555619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495424 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.085 local terms energy: -134.336831 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 19.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -618.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739083 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.001 local terms energy: -169.733067 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.331474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381461 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.616688 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.782178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094854 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.000 local terms energy: -158.383083 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -586.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310771 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.042 local terms energy: -153.189153 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.576897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852044 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -144.142895 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -584.146607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580873 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.575 local terms energy: -162.485240 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.905 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -572.629146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842930 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.002 local terms energy: -151.105632 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939576 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.131 local terms energy: -143.129300 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -563.864847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135604 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.001 local terms energy: -145.604655 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -495.316173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046417 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.180 local terms energy: -145.476816 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 20.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -609.514252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822729 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.002 local terms energy: -165.213255 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.278 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -606.835864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995122 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.002 local terms energy: -162.054549 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.683102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159981 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.013 local terms energy: -152.937131 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -595.220578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.310289 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.156 local terms energy: -160.169677 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.678 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.042778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416219 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.004 local terms energy: -154.078394 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.558 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.390229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.472001 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.321 local terms energy: -147.731556 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -50.889 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -572.937939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376173 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.000 local terms energy: -148.987934 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -573.612541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131364 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.475732 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -564.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948263 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.011 local terms energy: -147.104212 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.074920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271283 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.013 local terms energy: -140.257798 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 19.196 (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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.510226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.041493 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.369208 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.941989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049684 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.000 local terms energy: -156.141424 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -605.446182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.613482 (E_RNA) where: Base-Base interactions energy: -449.353 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.000 local terms energy: -156.260215 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -588.661827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.661827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175377 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.002 local terms energy: -150.998435 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -578.934446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529991 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.002 local terms energy: -155.053090 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -582.375118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582495 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.139 local terms energy: -152.802933 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.611 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: 302 Temperature: 1.200000 Total energy: -576.297433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552855 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.002 local terms energy: -155.846300 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -576.482340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912945 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -142.414721 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -488.913150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957402 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.166 local terms energy: -130.669253 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 23.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -549.519615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000471 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.167 local terms energy: -140.750927 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.114757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222270 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.022 local terms energy: -169.625060 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.960 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.744967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993640 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.148520 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.433782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923363 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.238 local terms energy: -156.000380 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.325 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -595.405715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780344 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.000 local terms energy: -162.922571 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.375 (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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -579.505202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718708 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.016 local terms energy: -149.946609 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -579.473258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784882 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.002 local terms energy: -145.528607 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272610 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.001 local terms energy: -147.615761 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.353 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: 303 Temperature: 1.250000 Total energy: -567.723005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190683 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.007 local terms energy: -155.530041 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -490.544311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756951 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.003 local terms energy: -140.313720 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 20.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -546.167665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730863 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.005 local terms energy: -135.628093 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -606.803008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354969 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.042 local terms energy: -160.054192 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.269 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.918524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985714 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.530223 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -606.585836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998438 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.122 local terms energy: -163.956182 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -52.116 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.256317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566769 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -154.706781 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.679975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.989850 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.003 local terms energy: -150.757648 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686004 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.011 local terms energy: -151.555640 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.764 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -565.630905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202767 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.004 local terms energy: -149.343742 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -564.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860763 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.002 local terms energy: -147.832496 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -552.950356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997306 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.503 local terms energy: -148.165485 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -489.365625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846553 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -148.727 Base-Backbone interact. energy: 0.105 local terms energy: -136.097211 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 20.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.391643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.391643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552863 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.000 local terms energy: -168.588196 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -611.785561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.785561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988323 (E_RNA) where: Base-Base interactions energy: -450.614 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.004 local terms energy: -161.649142 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.065202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261943 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.001 local terms energy: -160.066970 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.052 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -597.073709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194508 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.125 local terms energy: -160.958670 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -52.385 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.690017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127527 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.002 local terms energy: -165.660100 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.953022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103612 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.012 local terms energy: -154.506607 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427170 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.012 local terms energy: -154.504061 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.893815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098121 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.027 local terms energy: -144.669131 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -567.464377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093070 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -152.983295 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -480.851765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.433852 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.017 local terms energy: -122.970775 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 19.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.713192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941291 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.001 local terms energy: -157.139989 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -606.368369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602032 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.906153 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.870 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -604.257133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539938 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.000 local terms energy: -160.031634 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.879 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -591.035539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256339 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.279 local terms energy: -162.640807 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -583.192510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312252 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -163.928 Base-Backbone interact. energy: 0.094 local terms energy: -150.072969 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.324 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -568.818872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294621 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.045 local terms energy: -152.482059 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -576.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423575 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.042 local terms energy: -157.153841 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -563.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300096 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.073 local terms energy: -155.588396 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -560.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234312 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.001 local terms energy: -147.955570 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.525 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: 306 Temperature: 1.350000 Total energy: -488.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309106 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.003 local terms energy: -141.919726 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 21.607 (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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846143 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.211 local terms energy: -168.148206 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -606.877159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038950 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.004 local terms energy: -161.954026 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949941 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.029 local terms energy: -157.534772 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.212 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -587.034569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235824 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.696 local terms energy: -152.273845 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -581.871986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091514 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.005 local terms energy: -154.169014 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.193566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364263 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.005 local terms energy: -147.517484 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -566.356024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850318 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.014 local terms energy: -147.436242 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -565.980117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313808 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.090 local terms energy: -149.367211 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -554.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108462 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.004 local terms energy: -139.274401 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -479.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125435 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.300 local terms energy: -134.070186 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 20.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.890295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.012950 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -173.844482 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.090346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299956 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -166.396948 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.857964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381128 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.606 local terms energy: -155.973197 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -583.990749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449879 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.004 local terms energy: -148.415270 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -578.272201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315576 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.000 local terms energy: -147.716859 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -571.163748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799899 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.034 local terms energy: -150.180177 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -575.745162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008257 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.414781 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.529 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -549.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995697 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.600 local terms energy: -137.095789 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -490.070632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.263679 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.026 local terms energy: -128.281896 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 21.193 (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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -534.293086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969562 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.004 local terms energy: -137.863203 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -619.146492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.448684 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.004 local terms energy: -176.150602 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.081062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238780 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -166.221 Base-Backbone interact. energy: 4.145 local terms energy: -163.263190 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.719 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156769 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.043 local terms energy: -156.312305 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857189 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.518349 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -583.213024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635702 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.050 local terms energy: -152.254321 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.200085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045840 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.281 local terms energy: -155.767747 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -563.502785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950751 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.004 local terms energy: -151.836001 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -515.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885301 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.001 local terms energy: -148.276172 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -532.176592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120024 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.051 local terms energy: -121.681361 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -544.764630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.764630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952429 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.008 local terms energy: -137.893516 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -50.817 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.594981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791160 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.000 local terms energy: -166.675014 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.068 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -612.132527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.132527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231948 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.745702 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925090 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.939598 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -595.602773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650055 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.041 local terms energy: -155.472990 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -590.222669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502933 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.004 local terms energy: -154.483217 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.700 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -565.865851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146614 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.003 local terms energy: -146.604524 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.841 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: 310 Temperature: 1.200000 Total energy: -553.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861189 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.083 local terms energy: -135.759911 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -507.437068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010758 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.001 local terms energy: -153.767633 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 21.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -555.998770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509099 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.002 local terms energy: -138.871938 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -529.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016774 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.157 local terms energy: -132.927980 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -616.682834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.682834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799828 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.001 local terms energy: -171.386071 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -611.125364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392134 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.004 local terms energy: -172.252822 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.713 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -606.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696070 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.002 local terms energy: -170.227526 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -52.052 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -581.537146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823765 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.002 local terms energy: -152.035096 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -45.934 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773504 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.124 local terms energy: -152.835215 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.125398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336478 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.000 local terms energy: -150.844111 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -558.767673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447483 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.003 local terms energy: -137.384049 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -48.980 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -551.892084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982645 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.003 local terms energy: -138.609441 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.658 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: 311 Temperature: 1.300000 Total energy: -498.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288486 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.002 local terms energy: -136.790018 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 22.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -541.353118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788313 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.165 local terms energy: -128.765512 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -615.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.744811 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.122 local terms energy: -174.204624 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -607.292010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502650 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.001 local terms energy: -158.344703 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.987 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -602.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969646 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.000 local terms energy: -166.114365 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.693411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866160 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -150.557782 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.257 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726124 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.859402 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -50.677 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -571.185179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475536 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.002 local terms energy: -150.903307 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.801 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -551.593133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788041 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.002 local terms energy: -131.209723 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -555.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224693 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.012 local terms energy: -138.313384 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.457 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -549.698936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092953 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.001 local terms energy: -131.087821 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.771 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -487.526059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842807 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.082 local terms energy: -144.217484 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 23.317 (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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.723307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.723307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.962089 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.001 local terms energy: -168.835254 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103810 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.002 local terms energy: -159.267320 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.394908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905602 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.248271 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -52.461 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -593.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230841 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.002 local terms energy: -164.836281 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.502 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -586.636688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124239 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -165.093 Base-Backbone interact. energy: 0.640 local terms energy: -154.531705 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -571.081734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336082 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.273390 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -551.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813188 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.000 local terms energy: -144.203884 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -555.398430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590409 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.290 local terms energy: -128.455524 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -555.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012555 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.002 local terms energy: -145.531620 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -482.245128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313825 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.060 local terms energy: -130.894104 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 24.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -610.061454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238503 (E_RNA) where: Base-Base interactions energy: -451.544 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.002 local terms energy: -158.692651 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.402923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506422 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.000 local terms energy: -169.401946 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.005132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173587 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.002 local terms energy: -158.428795 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.692 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: 314 Temperature: 1.050000 Total energy: -591.776925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951569 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -163.812710 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -51.184 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -579.007839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209777 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.006 local terms energy: -152.559135 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.234 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: 314 Temperature: 1.150000 Total energy: -575.513882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.513882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898751 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.594640 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -50.215 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -567.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657541 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.240 local terms energy: -143.062657 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -552.703663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952642 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.002 local terms energy: -141.241350 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -49.643 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -501.673411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318122 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.003 local terms energy: -148.789695 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 24.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -550.655837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524689 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.004 local terms energy: -141.124989 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.075559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447563 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.211810 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.290049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439864 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.002 local terms energy: -171.530132 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -604.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712166 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.246 local terms energy: -167.163391 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.058728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110592 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.124 local terms energy: -152.146980 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -48.674 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -592.938486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578967 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.003 local terms energy: -170.108411 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -580.881240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169999 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.290 local terms energy: -158.490356 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989646 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.003 local terms energy: -145.938240 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -548.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581563 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.002 local terms energy: -145.263342 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -47.314 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: -495.353731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102321 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.006 local terms energy: -127.142045 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 20.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -556.116706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235919 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.011 local terms energy: -139.318572 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -608.806597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981604 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.367 local terms energy: -165.182137 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -601.422458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693382 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.123 local terms energy: -162.239882 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977580 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.004 local terms energy: -160.920659 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.289 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -601.209163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395934 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.001 local terms energy: -160.807557 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -594.842505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191848 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.158 local terms energy: -154.844971 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -575.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663875 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.041 local terms energy: -146.145392 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.126 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.705796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207952 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.007 local terms energy: -143.624872 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -556.841251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389989 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.578 local terms energy: -150.140113 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -563.979038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405733 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.123 local terms energy: -152.328727 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.288 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -505.416763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974702 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.274 local terms energy: -148.341081 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 26.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -601.361198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524447 (E_RNA) where: Base-Base interactions energy: -455.569 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.007 local terms energy: -145.947531 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.012 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.627045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687299 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.508528 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.570 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.925263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119622 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.857862 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -593.414904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809835 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.000 local terms energy: -158.785998 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -585.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631695 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.008 local terms energy: -153.387658 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -49.949 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -558.652167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081546 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.711 local terms energy: -132.365421 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -574.521965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761851 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.000 local terms energy: -154.296373 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -573.368411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027791 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -151.724057 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.659 (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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -557.428542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819765 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.021 local terms energy: -134.284172 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -48.210 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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -492.741048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089397 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.001 local terms energy: -134.809444 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 26.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -604.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275752 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.302 local terms energy: -161.339358 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -613.220559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562899 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.212 local terms energy: -163.352485 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -588.008366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424357 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.279 local terms energy: -151.399587 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -589.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412631 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.004 local terms energy: -151.340286 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -50.089 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: 318 Temperature: 1.100000 Total energy: -584.739346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497787 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.049 local terms energy: -152.921766 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.330 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.466617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830505 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.004 local terms energy: -143.430999 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.915028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342997 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.002 local terms energy: -159.441210 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345686 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -143.415107 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -500.386566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469449 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.001 local terms energy: -139.940518 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 27.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -541.707285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100783 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.000 local terms energy: -144.394000 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.115 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -600.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785817 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -163.690 Base-Backbone interact. energy: 0.732 local terms energy: -158.135126 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.821 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729969 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -160.575865 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.058790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274142 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.003 local terms energy: -156.136275 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.811 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -584.713747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187206 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.045 local terms energy: -157.260407 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.924111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409235 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.006 local terms energy: -156.049921 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -46.919 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -567.897135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140360 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.421 local terms energy: -143.220868 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -567.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970097 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.006 local terms energy: -138.472291 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -575.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296567 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.000 local terms energy: -156.536337 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -497.655846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.655846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.863948 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.437 local terms energy: -138.827006 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 29.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -556.425885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696858 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -150.278472 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -615.792169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.900945 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.001 local terms energy: -168.552635 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -607.808738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965911 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.003 local terms energy: -162.316217 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.862 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: 320 Temperature: 1.000000 Total energy: -593.307162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552335 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.244 local terms energy: -164.206641 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.204499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431035 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.010 local terms energy: -156.985921 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.559168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676269 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.002 local terms energy: -153.061499 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.758178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.049479 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.006 local terms energy: -151.106875 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -51.132 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.154111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255293 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.000 local terms energy: -144.420134 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.857 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -563.462650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906026 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.003 local terms energy: -147.403570 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -549.637112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081415 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.020 local terms energy: -137.741059 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.584 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -491.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278470 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.002 local terms energy: -134.456011 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 26.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.326131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551742 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.002 local terms energy: -170.656328 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316044 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.002 local terms energy: -161.086725 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.561500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838443 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.865129 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.967 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.509507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878725 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.008 local terms energy: -155.363718 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -582.893453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967352 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.000 local terms energy: -152.014681 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.387283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531000 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.002 local terms energy: -149.838196 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -565.389509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610079 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -145.621355 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -565.899676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276758 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -142.421884 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.995 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -557.309094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.309094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460633 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.041 local terms energy: -143.249193 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -478.300143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.300143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269338 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.003 local terms energy: -130.289202 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 26.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.599277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002094 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.000 local terms energy: -166.012677 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093265 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.041 local terms energy: -163.195435 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.482 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: 322 Temperature: 1.000000 Total energy: -585.566756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702476 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.001 local terms energy: -156.274481 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -592.361458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488888 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.001 local terms energy: -160.279337 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -589.766918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007969 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -155.675998 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.047 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -567.178339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716807 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.003 local terms energy: -144.945885 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -591.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322832 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.006 local terms energy: -157.489016 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -560.464580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082158 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.002 local terms energy: -149.167552 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -557.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615959 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.021 local terms energy: -150.646675 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.344 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -483.236595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649191 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.240 local terms energy: -133.322913 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 28.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -627.018244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.018244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.207044 (E_RNA) where: Base-Base interactions energy: -450.908 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.003 local terms energy: -176.295858 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -52.090 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: 323 Temperature: 0.950000 Total energy: -604.036075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165339 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.003 local terms energy: -163.382213 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.640030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936851 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.003 local terms energy: -161.967563 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.786 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.805634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131027 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.002 local terms energy: -164.446633 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -572.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074323 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.003 local terms energy: -138.763989 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -582.202853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618597 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.000 local terms energy: -157.334515 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.364048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708471 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.042 local terms energy: -143.252673 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.584769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941634 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.002 local terms energy: -131.481202 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -551.506913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979442 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.046 local terms energy: -142.221756 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.688 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -480.880801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523405 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.146 local terms energy: -135.095850 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 25.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536554 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.044 local terms energy: -167.259209 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -610.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880877 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.001 local terms energy: -164.338004 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207615 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.176695 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.322128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657325 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -166.425752 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.780453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047935 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.000 local terms energy: -149.913917 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.881596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252891 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.492 local terms energy: -140.026290 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -577.577249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684593 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.042 local terms energy: -154.965206 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -48.530 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: 324 Temperature: 1.250000 Total energy: -560.798842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.192431 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.294 local terms energy: -143.850202 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -545.767637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297820 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.005 local terms energy: -137.718464 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -494.576427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723819 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.012 local terms energy: -136.946659 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 28.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.274079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453230 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.671 local terms energy: -160.522673 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.855584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060848 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.083 local terms energy: -155.657762 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.386 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -598.582266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107166 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.754484 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.841 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.184143 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.007 local terms energy: -151.729122 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643426 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -148.658346 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780455 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.001 local terms energy: -147.268560 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -574.866795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180300 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.145942 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.815 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -558.877367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055306 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.436 local terms energy: -147.237102 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.671 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -554.569978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897090 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -135.056171 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -485.094365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.094365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137713 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.042 local terms energy: -135.475629 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 25.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -603.201857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340860 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.122 local terms energy: -162.376545 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.003557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293448 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.416559 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.240421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542591 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.005 local terms energy: -166.001426 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -590.511924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662903 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.004 local terms energy: -156.371088 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -583.142289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772093 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.001 local terms energy: -161.623838 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.336 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.313553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852678 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.846547 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -566.705116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961195 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.240 local terms energy: -151.039863 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.990034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561489 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.122 local terms energy: -152.369952 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -567.028947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258662 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.000 local terms energy: -149.687652 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -496.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395385 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.028 local terms energy: -139.817039 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 27.334 (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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289585 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.330 local terms energy: -164.130810 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.483 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: 327 Temperature: 0.950000 Total energy: -592.932452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.932452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003717 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -150.996238 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -600.493556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802498 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.005 local terms energy: -165.624131 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -596.884141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177596 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.122 local terms energy: -158.142587 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328755 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.454 local terms energy: -149.165185 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -578.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823595 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.000089 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -52.001 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559318 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.055 local terms energy: -152.342199 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.951895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176571 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.280 local terms energy: -142.665528 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -561.743649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252136 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.241 local terms energy: -142.583067 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -49.195 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -480.770241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908175 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.315 local terms energy: -137.228388 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 25.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.922414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132005 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.001 local terms energy: -162.777539 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -608.974723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085517 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.003 local terms energy: -158.673972 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.145 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.547541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971795 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.000 local terms energy: -159.841656 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -585.591916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859650 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.211 local terms energy: -155.839658 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165426 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.047 local terms energy: -155.582367 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -575.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.425905 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.008 local terms energy: -144.988968 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -564.733726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061819 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.000 local terms energy: -151.907215 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -553.273171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878278 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.002 local terms energy: -144.665390 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -565.059934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.343295 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.004 local terms energy: -142.788580 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -482.250491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.250491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107721 (E_RNA) where: Base-Base interactions energy: -383.636 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.002 local terms energy: -123.469675 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 24.857 (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: 329 Temperature: 0.900000 Total energy: -603.816835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287634 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.041 local terms energy: -168.132472 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.154888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431111 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.004 local terms energy: -171.597199 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.838419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982534 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.002 local terms energy: -158.717393 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -592.084289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399071 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.552063 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -52.809 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.241216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.241216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442485 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.055 local terms energy: -151.576030 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -582.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948547 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.051 local terms energy: -155.848783 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.102 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: 329 Temperature: 1.200000 Total energy: -564.891810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157443 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -144.620134 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.043 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -573.545405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908725 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.001 local terms energy: -155.366363 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -546.470540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775320 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.576 local terms energy: -137.126206 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -480.082950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.082950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.717970 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.005 local terms energy: -132.473785 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 25.635 (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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -610.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511247 (E_RNA) where: Base-Base interactions energy: -449.409 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.000 local terms energy: -161.101706 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.089 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.411166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633591 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.002 local terms energy: -166.564157 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -585.457799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808961 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.005 local terms energy: -149.433351 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.640 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -589.476591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668302 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.000 local terms energy: -148.026947 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653124 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.001 local terms energy: -152.980685 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.056 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: 330 Temperature: 1.150000 Total energy: -574.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483364 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.008 local terms energy: -150.888096 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -573.540611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685601 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.241 local terms energy: -148.282243 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.757 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.952837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277696 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.015 local terms energy: -144.000908 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -550.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098044 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -141.384896 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -479.713608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.713608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695195 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.008 local terms energy: -142.434120 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 24.982 (S_DIST_RNA) chem. 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: -603.782127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864144 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.112 local terms energy: -159.652253 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.873 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771237 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.078 local terms energy: -163.061551 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.481872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032709 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.003 local terms energy: -153.923701 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -596.320371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406340 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.156 local terms energy: -154.751347 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -577.945034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435007 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -148.102912 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -587.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407311 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.244150 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.464 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -576.582958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.788553 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.001 local terms energy: -151.709903 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -554.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199631 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.000 local terms energy: -144.916720 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -557.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730029 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.045 local terms energy: -144.546192 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -473.524255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.524255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.693496 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -143.981 Base-Backbone interact. energy: 0.008 local terms energy: -144.439696 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 28.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.143115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390121 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.002 local terms energy: -155.427689 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.408 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: 332 Temperature: 0.950000 Total energy: -601.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184655 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.045 local terms energy: -159.532207 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -604.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518279 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.123 local terms energy: -165.796593 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -597.213743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.306272 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.002 local terms energy: -161.321780 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -590.753598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807129 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.043 local terms energy: -166.847590 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -577.269083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992966 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.127 local terms energy: -150.288852 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -569.621803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152326 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.523 local terms energy: -159.090898 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -567.581447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176670 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.775071 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.499 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -545.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441554 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.002 local terms energy: -130.059904 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -479.457331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.457331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248219 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.001 local terms energy: -137.939502 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 26.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.543116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773665 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.007 local terms energy: -151.763566 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.725893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960948 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.003 local terms energy: -160.839448 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.086484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339716 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.173 local terms energy: -161.681837 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.295565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665752 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.009 local terms energy: -150.988859 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -581.439166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635852 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.000 local terms energy: -156.107352 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.400 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -573.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914424 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.293 local terms energy: -156.457485 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -566.634728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248947 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -158.405 Base-Backbone interact. energy: 0.437 local terms energy: -155.313886 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -566.997336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669951 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.003 local terms energy: -146.053631 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -548.641537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667753 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.239 local terms energy: -141.732052 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -488.875411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125034 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.604 local terms energy: -144.356002 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 27.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -617.025489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.025489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.327231 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.001 local terms energy: -176.720859 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -592.228554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585662 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.158 local terms energy: -153.978404 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -597.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616179 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.002 local terms energy: -161.116702 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -52.167 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -595.039553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146274 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.126 local terms energy: -158.549972 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -587.163812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320774 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.240 local terms energy: -149.446647 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.490 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -583.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177174 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.010 local terms energy: -147.025393 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.637 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -568.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.016472 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.012 local terms energy: -152.538328 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -557.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116598 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.003 local terms energy: -150.718197 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -558.248250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886057 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.219 local terms energy: -148.653285 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -488.908240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954538 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.007 local terms energy: -131.677032 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 29.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.169075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480267 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.281 local terms energy: -161.568736 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.654640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074859 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.003 local terms energy: -169.253428 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -584.262240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566516 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.003 local terms energy: -152.331006 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.151 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -594.883672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921744 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.034311 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.728412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971519 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -148.295786 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.260 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944737 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.004 local terms energy: -145.803288 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -572.450216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609164 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.006 local terms energy: -143.637695 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.086 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522714 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -130.551107 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.859 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -548.144717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138132 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.045 local terms energy: -139.744517 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -484.720142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.720142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983586 (E_RNA) where: Base-Base interactions energy: -378.218 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.000 local terms energy: -133.765133 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 27.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -616.075997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.075997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.242604 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.122 local terms energy: -171.036831 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -610.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864289 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.004 local terms energy: -167.390923 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.697473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835031 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.009 local terms energy: -156.012979 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.771 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.375229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600066 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.000 local terms energy: -153.426390 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -48.884 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.737501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972428 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.083 local terms energy: -147.798060 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -567.724026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796100 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.000 local terms energy: -152.257396 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -574.732238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191598 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -146.778883 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.496180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084523 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.005 local terms energy: -149.073908 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -557.476791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781323 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.007 local terms energy: -139.377188 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -476.106073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441448 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.004 local terms energy: -134.655785 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 26.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -612.633168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.633168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110681 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.323 local terms energy: -168.732771 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.878 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: 337 Temperature: 0.950000 Total energy: -596.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426625 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.537330 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.682936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964978 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.005 local terms energy: -157.889687 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -47.468 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -568.238486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598808 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.003 local terms energy: -147.168485 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -578.186538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513016 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.001 local terms energy: -149.985506 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.902 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: 337 Temperature: 1.150000 Total energy: -568.006568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394636 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.074 local terms energy: -144.411238 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.679 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -577.224975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441862 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.001 local terms energy: -153.087079 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -568.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970421 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.007 local terms energy: -148.435212 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -555.312358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548715 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.006 local terms energy: -144.072775 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -46.778 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -481.226187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.304688 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.071 local terms energy: -120.491869 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 28.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -601.972554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073643 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.072887 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.893 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -598.734080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752374 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.123 local terms energy: -167.813597 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.518 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -597.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002296 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.000 local terms energy: -160.893721 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.865 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.945291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069474 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.296 local terms energy: -163.940038 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.832 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.598777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798364 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.005 local terms energy: -157.251438 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -581.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840441 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.001 local terms energy: -145.717858 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -568.523462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746380 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.004 local terms energy: -142.049397 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -570.087231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435477 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.004 local terms energy: -156.423416 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -535.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.000372 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.046 local terms energy: -129.711667 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -485.013101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.761944 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.017 local terms energy: -130.717876 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 27.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -617.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.119972 (E_RNA) where: Base-Base interactions energy: -448.266 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.001 local terms energy: -169.853001 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.420 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -608.279142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502577 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.490328 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.129771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152634 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.007 local terms energy: -163.284405 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -586.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296872 (E_RNA) where: Base-Base interactions energy: -449.446 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.001 local terms energy: -136.850019 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549382 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.007 local terms energy: -164.073340 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.080200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426518 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -150.887243 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -576.345395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752918 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.013 local terms energy: -153.443652 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.579 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -549.783670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911932 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.005 local terms energy: -123.196160 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -45.936 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -566.815363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977317 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.003 local terms energy: -153.539030 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -484.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296202 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.002 local terms energy: -132.235335 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 25.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.481273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.624048 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.000 local terms energy: -166.955465 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714506 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -173.452 Base-Backbone interact. energy: 0.289 local terms energy: -167.651533 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -601.393292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495346 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.046 local terms energy: -164.764472 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.017044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520123 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -163.369 Base-Backbone interact. energy: 0.281 local terms energy: -157.729796 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -50.804 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -578.970715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409363 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.007 local terms energy: -153.296752 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.586749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044188 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.002 local terms energy: -134.830464 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.588 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -576.459525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689712 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.902870 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -561.136677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160641 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -152.581 Base-Backbone interact. energy: 0.678 local terms energy: -158.299029 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.116 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -573.811123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613976 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.006 local terms energy: -150.489947 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -51.191 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: 340 Temperature: 1.350000 Total energy: -490.449294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.449294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.194677 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.034 local terms energy: -137.943366 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 25.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -612.512522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650643 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.004 local terms energy: -166.709879 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.980434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239259 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.003 local terms energy: -156.878744 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -601.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368907 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.110630 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.149 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.194423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521721 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.010 local terms energy: -151.367421 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -584.848827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091439 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.031 local terms energy: -158.032664 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.754 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -574.130538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430257 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.004 local terms energy: -148.907171 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -577.234584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518339 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.004 local terms energy: -159.530955 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.825 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.691595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795513 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.217 local terms energy: -149.466089 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.082 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -551.826598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090707 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.002 local terms energy: -137.505883 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -483.163622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951392 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.086 local terms energy: -136.170217 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 28.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -613.339469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.587074 (E_RNA) where: Base-Base interactions energy: -447.108 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.044 local terms energy: -167.191678 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.193086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.193086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268611 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.239000 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -607.091774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377059 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.241 local terms energy: -159.154973 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -595.047098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210066 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.002 local terms energy: -154.152155 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -588.311207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549539 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.003 local terms energy: -153.436188 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -567.334214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.847824 (E_RNA) where: Base-Base interactions energy: -414.053 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.157 local terms energy: -153.637762 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -577.261127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588357 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.587 local terms energy: -151.013412 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -554.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041450 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.002 local terms energy: -137.192808 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -44.738 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -559.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693814 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.287 local terms energy: -140.257326 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -499.698020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.896721 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.633 local terms energy: -152.910324 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 27.199 (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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.313287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728484 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -176.443 Base-Backbone interact. energy: -0.008 local terms energy: -162.748736 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.808677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011622 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.013 local terms energy: -165.115241 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -602.740492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007274 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.000 local terms energy: -161.383108 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.586 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: 343 Temperature: 1.050000 Total energy: -589.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416599 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.008 local terms energy: -155.111817 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.116 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -583.504397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622733 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.239 local terms energy: -152.231485 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -584.762223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925107 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.001 local terms energy: -161.632364 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.329 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -571.692378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253271 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.004 local terms energy: -145.073833 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -49.211 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -576.401588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819104 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -163.722 Base-Backbone interact. energy: 0.368 local terms energy: -155.532040 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -540.139597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499397 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.002 local terms energy: -131.949412 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.360 (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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.664395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.664395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396778 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.589 local terms energy: -141.834088 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 24.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -600.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630840 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.006 local terms energy: -164.468098 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194018 (E_RNA) where: Base-Base interactions energy: -441.543 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.041 local terms energy: -159.609518 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.653210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823717 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.002 local terms energy: -158.412299 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.878293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934868 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.026 local terms energy: -162.947505 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -584.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219957 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.010 local terms energy: -153.999603 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.518 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -578.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985947 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.000 local terms energy: -149.412128 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -580.903480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079172 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.452545 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.645 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -560.107622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573260 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.001 local terms energy: -142.756101 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.907 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812043 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.124 local terms energy: -142.570501 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -495.769267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.769267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306783 (E_RNA) where: Base-Base interactions energy: -383.845 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.005 local terms energy: -138.537072 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 26.538 (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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.848317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957159 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -160.690178 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.291256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395575 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.041 local terms energy: -151.881959 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -594.224704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560885 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.280 local terms energy: -158.749583 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -591.104017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.520783 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.001 local terms energy: -163.772744 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -584.663041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913123 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.579 local terms energy: -156.288548 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.327 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -589.488279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766874 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.006 local terms energy: -158.183551 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265664 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.765855 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -546.182716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482167 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -153.269 Base-Backbone interact. energy: 0.218 local terms energy: -136.702539 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -562.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877050 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.003 local terms energy: -144.200917 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -494.349038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.349038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668529 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.013 local terms energy: -137.831759 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 26.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -602.492215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820311 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.002 local terms energy: -160.355224 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.239 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -592.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285232 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.477157 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.690 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: 346 Temperature: 1.000000 Total energy: -600.392547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803812 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.245 local terms energy: -158.090048 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -51.401 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.534416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876779 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.000 local terms energy: -154.863746 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -596.204933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806328 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -168.813 Base-Backbone interact. energy: 1.695 local terms energy: -167.117342 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -580.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408588 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -153.847494 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.562116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008785 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.000 local terms energy: -153.762249 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -558.248544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900500 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.002 local terms energy: -140.226905 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -560.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380719 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.018 local terms energy: -149.391216 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.470 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: 346 Temperature: 1.350000 Total energy: -495.188268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.188268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751000 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -150.960 Base-Backbone interact. energy: 1.695 local terms energy: -132.071500 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 26.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -618.107297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.220462 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.197 local terms energy: -170.196593 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -48.774 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -604.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239123 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.004 local terms energy: -158.597386 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454884 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.003 local terms energy: -153.867832 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.491 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -593.980683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.980683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025975 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.003 local terms energy: -159.765908 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -585.785819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266130 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.005 local terms energy: -162.093637 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -592.268752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620120 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.000 local terms energy: -157.501584 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -567.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856435 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.003 local terms energy: -166.068745 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -573.003552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137985 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.011 local terms energy: -152.084541 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -552.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480718 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.003 local terms energy: -137.204576 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -498.465019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952667 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.414 local terms energy: -139.625400 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 26.488 (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: 348 Temperature: 0.900000 Total energy: -610.241618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347882 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.412 local terms energy: -165.376917 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -613.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437818 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.000 local terms energy: -165.603240 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -593.580442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687202 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.156 local terms energy: -152.264692 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.096 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.861088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990840 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.218 local terms energy: -161.167651 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.770 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -584.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418326 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.003 local terms energy: -157.146895 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -576.083473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444757 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.111497 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -49.437 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144255 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.001 local terms energy: -157.877696 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.219 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -574.978427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717217 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.014 local terms energy: -160.058601 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -560.447601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701152 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.615 local terms energy: -150.045958 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.339 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -481.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898373 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.018 local terms energy: -125.281553 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 26.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.969047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318939 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.000 local terms energy: -167.915076 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -605.636398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.636398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959267 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.001 local terms energy: -167.081441 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -606.211721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717305 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -169.836873 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.814747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923208 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.509525 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -586.975213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353199 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.000 local terms energy: -153.889324 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -570.817399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198756 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.001 local terms energy: -140.325325 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -571.274909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803082 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -144.575432 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -560.465718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771144 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.008 local terms energy: -138.729255 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.018702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349853 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.001 local terms energy: -143.795199 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -47.148 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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -503.390526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.760716 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.001 local terms energy: -139.233655 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 27.370 (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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -612.084929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.211543 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.911143 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.878397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019902 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.508985 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.122223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339973 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.413 local terms energy: -156.960543 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.031 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924904 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.000 local terms energy: -160.523515 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -593.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873018 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.003 local terms energy: -158.849338 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -574.668344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044455 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.008 local terms energy: -153.883541 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -564.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846926 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.007 local terms energy: -149.066285 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -558.267726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488261 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.003 local terms energy: -140.330685 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -569.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632258 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.000 local terms energy: -137.451643 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.549 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -495.895282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169573 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.001 local terms energy: -147.655302 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 28.274 (S_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: 351 Temperature: 0.900000 Total energy: -615.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.249376 (E_RNA) where: Base-Base interactions energy: -450.466 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.002 local terms energy: -164.781875 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157224 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.003 local terms energy: -160.974223 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -603.739841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787743 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.005 local terms energy: -161.425060 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -593.276475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716261 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.362945 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -587.990653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.990653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186607 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.002 local terms energy: -153.001098 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -51.328 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -568.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282713 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.021 local terms energy: -156.338471 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -563.194364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344189 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.076 local terms energy: -132.828454 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -46.171 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: 351 Temperature: 1.250000 Total energy: -568.523442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896325 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.003 local terms energy: -156.434003 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -549.776952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258448 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.002 local terms energy: -142.442961 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.763 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -493.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943245 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.005 local terms energy: -129.703045 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 26.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.654915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.654915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876199 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -164.794790 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -52.825 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.667239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910724 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.290 local terms energy: -162.610845 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -587.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911502 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.003 local terms energy: -164.788318 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722977 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.870602 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955549 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.043 local terms energy: -162.209008 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -47.200 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.495793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910688 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.172 local terms energy: -149.525308 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -580.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890644 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.001 local terms energy: -168.083218 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -552.707131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.707131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928019 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.014 local terms energy: -137.021003 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -550.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834055 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.006 local terms energy: -140.301271 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 1.197 (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: 352 Temperature: 1.350000 Total energy: -492.450873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201674 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.002 local terms energy: -144.648545 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 25.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.364088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805631 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -171.820824 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.604509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.604509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982576 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.002 local terms energy: -159.420238 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081638 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -170.974 Base-Backbone interact. energy: 2.350 local terms energy: -163.625627 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.673 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.507805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709001 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -156.859277 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.497757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603915 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.050 local terms energy: -158.749440 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.440 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204385 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.002 local terms energy: -151.028124 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.015 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: 353 Temperature: 1.200000 Total energy: -569.550418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.714844 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.042 local terms energy: -145.596860 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -543.865658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.988667 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.198 local terms energy: -133.301387 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -45.284 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -548.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873741 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.033 local terms energy: -130.698214 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -46.525 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: 353 Temperature: 1.350000 Total energy: -476.198187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338689 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.001 local terms energy: -118.874470 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -6.228 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 24.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.362859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498380 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.020 local terms energy: -163.402805 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.699039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934717 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.001 local terms energy: -151.992603 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.506 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: 354 Temperature: 1.000000 Total energy: -593.881324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071942 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.290 local terms energy: -151.873140 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.045 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -594.871077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008823 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.004 local terms energy: -161.123749 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -585.864959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104865 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.074 local terms energy: -158.901360 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -45.964 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: 354 Temperature: 1.150000 Total energy: -572.678243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090075 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -166.423 Base-Backbone interact. energy: 0.615 local terms energy: -152.682871 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -590.144599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343318 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.082 local terms energy: -164.959370 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -546.024674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143431 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.006 local terms energy: -136.593844 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -45.701 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -556.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647416 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.009 local terms energy: -142.265962 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -46.463 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -498.679159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185894 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.283 local terms energy: -148.047181 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 25.507 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -609.645142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.645142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838902 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.001 local terms energy: -170.804966 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -603.510286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.510286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603275 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.126 local terms energy: -156.151093 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -579.526813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906939 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.006 local terms energy: -146.550267 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -605.625571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.625571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841043 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.025 local terms energy: -169.817531 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.265 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -566.794957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913377 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.003 local terms energy: -145.472714 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -588.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175315 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.004 local terms energy: -163.108996 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -571.207721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440321 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -167.738 Base-Backbone interact. energy: 0.801 local terms energy: -140.764708 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -563.639159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032602 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.031 local terms energy: -145.341723 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -555.289269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950570 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.007 local terms energy: -139.616097 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -492.561892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.561892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813920 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.001 local terms energy: -133.251178 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 25.252 (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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.302039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.302039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609693 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.207 local terms energy: -169.668617 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996021 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.122 local terms energy: -161.759677 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -606.487209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822364 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -169.212 Base-Backbone interact. energy: 2.125 local terms energy: -166.877349 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.924 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -584.309455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517753 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.001 local terms energy: -154.988939 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.794 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -585.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450350 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.002 local terms energy: -150.464034 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -51.973 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -573.566338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802176 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.001 local terms energy: -152.245806 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.859 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -572.089750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217557 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -145.642128 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.002862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276883 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.002 local terms energy: -141.664793 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.344 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -554.660031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914165 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.001 local terms energy: -149.762261 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.432 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -487.146613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.820991 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.043 local terms energy: -127.907085 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 28.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -619.835937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.835937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.857455 (E_RNA) where: Base-Base interactions energy: -456.964 where: short stacking energy: -179.267 Base-Backbone interact. energy: -0.002 local terms energy: -162.891782 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.577900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.577900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670128 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.242 local terms energy: -162.701919 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.938659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115158 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -170.614 Base-Backbone interact. energy: 0.754 local terms energy: -160.210656 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.321894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630267 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.076 local terms energy: -159.708533 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.565 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.262393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782586 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.010 local terms energy: -154.687130 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.670638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766566 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -166.171 Base-Backbone interact. energy: 0.306 local terms energy: -144.105445 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -566.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105495 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.422 local terms energy: -140.540921 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -47.837 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -557.549791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921305 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.001 local terms energy: -133.845080 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.629 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -560.945993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482907 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.001 local terms energy: -151.077510 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -492.634300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173390 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.001 local terms energy: -143.839652 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 25.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -608.292464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306009 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.000 local terms energy: -161.911812 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.870 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.324255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414275 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.000 local terms energy: -160.878909 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.338801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718440 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.123 local terms energy: -166.089043 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.230 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: 358 Temperature: 1.050000 Total energy: -602.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769252 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.046 local terms energy: -163.269419 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -582.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895413 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.166 local terms energy: -151.283068 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.371981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486276 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.004 local terms energy: -146.700170 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -572.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358921 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.002 local terms energy: -151.165418 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -563.603570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946251 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.003 local terms energy: -140.355774 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -554.166421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882168 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.279 local terms energy: -142.346978 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.036 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: 358 Temperature: 1.350000 Total energy: -479.535058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248916 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.006 local terms energy: -137.291869 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 24.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.905247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969017 (E_RNA) where: Base-Base interactions energy: -450.761 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.001 local terms energy: -161.207457 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.301300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313856 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.002 local terms energy: -162.117817 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -590.753860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091345 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -167.664 Base-Backbone interact. energy: 0.378 local terms energy: -153.288481 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.075515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395000 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.000 local terms energy: -158.488604 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.951060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309198 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.005 local terms energy: -158.083792 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841141 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.003 local terms energy: -150.142278 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -576.910283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991109 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.020 local terms energy: -141.434198 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -49.514 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -555.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203437 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.001 local terms energy: -140.913937 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.397 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -553.103749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954480 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.426 local terms energy: -139.624700 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -481.913866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560795 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.477 local terms energy: -129.626024 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 25.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.967972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028988 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.043 local terms energy: -169.392069 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.023497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634023 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -169.704216 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524271 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.003 local terms energy: -163.768775 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -595.219388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331377 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.500 local terms energy: -164.930982 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515078 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.282 local terms energy: -154.127527 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.272365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808663 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.001 local terms energy: -154.877280 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -573.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724656 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -142.657784 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -557.987478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490726 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.041 local terms energy: -145.645452 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -567.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357356 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.293 local terms energy: -151.781932 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.401 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -475.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232541 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.017 local terms energy: -145.778513 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 25.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -608.851713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155984 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.001 local terms energy: -165.518044 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.369 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -595.199648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456834 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.009 local terms energy: -164.354055 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -603.312625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394303 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.342021 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.950 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: 361 Temperature: 1.050000 Total energy: -587.482060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654247 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -153.109483 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -588.423821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773607 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.058 local terms energy: -156.390207 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -578.795845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265448 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -154.418277 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.630186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965311 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.005 local terms energy: -146.635643 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -49.865 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: 361 Temperature: 1.250000 Total energy: -562.370295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533207 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.002 local terms energy: -152.384772 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.993 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -562.341122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410639 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.014 local terms energy: -134.284201 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -482.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352847 (E_RNA) where: Base-Base interactions energy: -374.008 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.001 local terms energy: -134.343894 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 25.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.340015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380484 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.000 local terms energy: -167.388552 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -607.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893540 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.002 local terms energy: -169.734605 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.042136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286750 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.998378 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497150 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -162.317069 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -587.022398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277936 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -155.844683 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -586.319767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638938 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -149.296586 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -569.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830623 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.043 local terms energy: -141.364254 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -562.771181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.907944 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.002 local terms energy: -143.520975 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -554.291435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636523 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.329 local terms energy: -146.828671 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -473.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.365549 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.042 local terms energy: -118.799449 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 26.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.044733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277687 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.000 local terms energy: -167.442703 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -610.941749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059127 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.009 local terms energy: -166.385456 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -601.118705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358079 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.004 local terms energy: -163.060025 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -590.754457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954386 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.000 local terms energy: -157.883087 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.489469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568680 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.011 local terms energy: -136.771315 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -570.762167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960204 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.042 local terms energy: -152.551732 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -566.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974045 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.009 local terms energy: -156.275814 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -544.875661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006310 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.008 local terms energy: -133.752294 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -45.833 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -561.870452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138729 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.006 local terms energy: -146.946087 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -475.282808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424663 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -143.037 Base-Backbone interact. energy: -0.099 local terms energy: -139.832700 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 34.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.506258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.605466 (E_RNA) where: Base-Base interactions energy: -448.241 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.001 local terms energy: -167.747425 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -605.257227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398879 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.000 local terms energy: -165.776928 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -600.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.796839 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.577 local terms energy: -165.466357 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.374 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: 364 Temperature: 1.050000 Total energy: -600.801003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135699 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.000 local terms energy: -164.965701 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.980452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220351 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.002 local terms energy: -147.487225 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -571.663469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945380 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.683674 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -48.864 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -551.127129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500590 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.001 local terms energy: -149.370848 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.432 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -566.460502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925713 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.005 local terms energy: -141.388497 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -498.711606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.219911 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.006 local terms energy: -127.393739 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 28.508 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -557.179018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469704 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.006 local terms energy: -143.930123 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.296371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359986 (E_RNA) where: Base-Base interactions energy: -449.362 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.005 local terms energy: -158.993226 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.156179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688276 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.131622 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -597.855083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176531 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.239 local terms energy: -160.140919 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -591.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840679 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.000 local terms energy: -151.491834 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -576.158812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270166 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -165.631 Base-Backbone interact. energy: 1.143 local terms energy: -153.115626 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -568.496848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564019 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.003 local terms energy: -150.024849 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.288 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -560.667600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322466 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.003 local terms energy: -149.110087 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -570.855257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399755 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.158 local terms energy: -145.712673 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -491.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692119 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.418 local terms energy: -140.828219 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 26.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -558.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182257 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.000 local terms energy: -144.213578 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.521 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857337 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.008 local terms energy: -162.944898 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.794 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.352218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747408 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.042 local terms energy: -159.971220 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.320548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393047 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.039 local terms energy: -152.141699 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231013 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.020 local terms energy: -150.386855 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.280830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458051 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.006 local terms energy: -147.593024 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -553.326113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690289 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.083 local terms energy: -133.433906 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -572.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503154 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.240 local terms energy: -149.523907 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -562.051788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307034 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.019 local terms energy: -138.138162 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -541.417663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.061393 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.002 local terms energy: -138.558546 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -492.022946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.022946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545564 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.006 local terms energy: -129.730312 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 29.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.930827 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.444119 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -603.305886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434903 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.186878 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.940 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.395019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830006 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.213135 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.353 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -595.492147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636384 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.007 local terms energy: -157.282783 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -573.082714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447686 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.016 local terms energy: -151.122752 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -573.361840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.361840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722573 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -160.557 Base-Backbone interact. energy: 0.053 local terms energy: -152.661483 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377010 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -159.987 Base-Backbone interact. energy: 0.063 local terms energy: -150.081754 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.493 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -551.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340205 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.003 local terms energy: -128.093551 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -541.723720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963619 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.159 local terms energy: -137.587513 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -487.710376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.192089 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.002 local terms energy: -137.367050 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 28.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.756360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956991 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.103372 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.340 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -608.500859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635742 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.002 local terms energy: -156.500941 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783912 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.166 local terms energy: -157.938759 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -602.046315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208513 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.905492 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.992 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.291565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702532 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.004 local terms energy: -147.617304 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -52.249 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: 368 Temperature: 1.150000 Total energy: -575.916779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392756 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.004 local terms energy: -143.411967 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -560.106658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788684 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -163.457 Base-Backbone interact. energy: 1.773 local terms energy: -143.353151 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -563.458727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871166 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.124 local terms energy: -139.109780 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -558.415669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609591 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.005 local terms energy: -137.897048 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -499.933895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.258851 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.002 local terms energy: -137.717218 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 26.325 (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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -601.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785415 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.041 local terms energy: -155.713468 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.612737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.612737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673059 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.937574 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.613 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -595.473774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712064 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.002 local terms energy: -154.414035 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -595.538180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692587 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.023 local terms energy: -158.831517 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.429 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -596.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958655 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.583 local terms energy: -163.709950 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.310 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.649270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218920 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.294797 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -569.900512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969500 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.010 local terms energy: -144.759383 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.872 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -563.076474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396278 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.010 local terms energy: -141.886560 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.223 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -544.550180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663255 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.012 local terms energy: -131.402688 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -473.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642654 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.000 local terms energy: -134.888486 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 26.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -610.605325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677159 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.815687 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.342407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.342407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606369 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.001 local terms energy: -155.188083 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.876719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123712 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.000 local terms energy: -162.589809 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -591.325090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503399 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.565859 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -570.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475310 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.009 local terms energy: -151.593691 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.508 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -579.387193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564736 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.002 local terms energy: -147.592197 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -582.198002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.499791 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -166.189 Base-Backbone interact. energy: 0.511 local terms energy: -153.795223 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.716 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -562.222008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431784 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.281 local terms energy: -148.815828 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.071 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -565.237727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391822 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.004 local terms energy: -145.613183 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -496.367829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712551 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -150.379 Base-Backbone interact. energy: -1.078 local terms energy: -143.017816 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 27.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783874 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.283 local terms energy: -174.009969 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.262710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625129 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.042 local terms energy: -166.547366 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.534500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913458 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.000 local terms energy: -157.312325 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -594.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830346 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.003 local terms energy: -155.122947 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.226907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647825 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -159.309024 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -574.750300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174446 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -159.219 Base-Backbone interact. energy: 0.184 local terms energy: -153.624014 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.283 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -570.994661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210919 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.004 local terms energy: -152.802243 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -562.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402851 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.157 local terms energy: -146.336273 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -555.998189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620812 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.006 local terms energy: -133.975605 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -489.062238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764530 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.003 local terms energy: -117.979256 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 25.702 (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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -611.420575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523008 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.005 local terms energy: -166.078466 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -609.150575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.150575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341237 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.000 local terms energy: -165.458126 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.623 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.662748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786047 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.004 local terms energy: -159.793502 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -592.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058655 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.126 local terms energy: -164.952430 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -49.913 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.322072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724818 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.100 local terms energy: -156.713592 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -578.279346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704440 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -157.891320 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -559.195916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.195916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521928 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.012 local terms energy: -140.077659 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -49.178 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -552.568870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.568870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037186 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.008 local terms energy: -140.685541 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -550.981792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356212 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.011 local terms energy: -138.391126 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -47.544 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -489.881805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.881805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181527 (E_RNA) where: Base-Base interactions energy: -379.628 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.395 local terms energy: -135.158108 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 25.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -610.376788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.376788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683624 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.289 local terms energy: -167.965445 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -594.246974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604039 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.006 local terms energy: -161.941972 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.614 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536887 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.003 local terms energy: -151.445665 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.037834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522594 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.007524 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958913 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.006 local terms energy: -155.871859 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -573.552485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855807 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -142.606803 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -578.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893894 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.002 local terms energy: -146.165796 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -547.789050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302677 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.241 local terms energy: -140.915449 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.820321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400265 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.004 local terms energy: -147.752640 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -489.023034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.023034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834642 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.240 local terms energy: -138.662858 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 25.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -613.945508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173176 (E_RNA) where: Base-Base interactions energy: -454.501 where: short stacking energy: -177.422 Base-Backbone interact. energy: -0.000 local terms energy: -159.672171 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.329 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.144869 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.004 local terms energy: -164.812580 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.239 (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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.410887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535059 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.125 local terms energy: -162.037134 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.307791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745506 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.285 local terms energy: -161.396312 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -52.373 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: 374 Temperature: 1.100000 Total energy: -579.121130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520166 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.012 local terms energy: -147.828443 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.271499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485117 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.052 local terms energy: -139.821088 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.382770 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.001 local terms energy: -140.979535 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -46.223 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -552.920687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964271 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.575 local terms energy: -151.269433 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.347 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -549.830130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.057311 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.001 local terms energy: -141.574244 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -493.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515635 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.201 local terms energy: -138.774865 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 28.586 (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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -614.840954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.954007 (E_RNA) where: Base-Base interactions energy: -446.114 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -168.839233 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -52.200 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -608.811856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052817 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.000 local terms energy: -165.473251 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -51.178 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -585.225073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520204 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.165 local terms energy: -143.653457 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.554666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620503 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.124 local terms energy: -156.177811 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.555469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709752 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.019 local terms energy: -156.568117 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.585 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.190299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265345 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.002 local terms energy: -143.800559 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.842419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944934 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.010 local terms energy: -150.619025 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -575.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831500 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.035 local terms energy: -157.118858 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.889 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -546.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654803 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.019 local terms energy: -147.686051 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -490.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333622 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.267489 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 27.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -622.158963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.158963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.233956 (E_RNA) where: Base-Base interactions energy: -450.606 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.001 local terms energy: -171.626674 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.920 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -608.926111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406104 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.001 local terms energy: -164.273835 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.372175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568309 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.006 local terms energy: -156.935778 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.758 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.646840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090138 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.006 local terms energy: -154.856343 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -586.794591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.886817 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -152.432739 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.444 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.809312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131175 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -146.641576 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.140 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -575.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445944 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.001 local terms energy: -143.946649 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.997 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -552.775000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960763 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.073 local terms energy: -139.535075 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -550.055559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278176 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -155.147 Base-Backbone interact. energy: 5.937 local terms energy: -144.882819 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -494.910312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.723918 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.003 local terms energy: -135.575511 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 24.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -614.886248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093010 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.041 local terms energy: -168.788921 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.004 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -602.756754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.756754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909404 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.243 local terms energy: -162.804686 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.760 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: 377 Temperature: 1.000000 Total energy: -603.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.331751 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.001 local terms energy: -168.274233 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.925 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.334267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574251 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.022260 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.536082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851510 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.002 local terms energy: -153.542028 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528372 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.001 local terms energy: -143.468874 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -563.063843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478250 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.001 local terms energy: -148.022640 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -47.834 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -568.509495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.509495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041400 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.170 local terms energy: -149.257897 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -539.420742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.420742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.910670 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.008 local terms energy: -130.914707 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -45.012 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -490.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411776 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.126 local terms energy: -123.293306 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 26.243 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -617.502644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.502644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.794420 (E_RNA) where: Base-Base interactions energy: -448.645 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.000 local terms energy: -169.149209 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.723 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -601.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503200 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.654289 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.712 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -604.403124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511662 (E_RNA) where: Base-Base interactions energy: -450.052 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.001 local terms energy: -154.458944 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.532 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -594.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877137 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -162.517573 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.257089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559217 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.049453 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.807339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156754 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.314 local terms energy: -155.665944 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.092 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: 378 Temperature: 1.200000 Total energy: -573.795608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911860 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.003 local terms energy: -146.028254 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -560.601319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891073 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.010 local terms energy: -146.005822 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -561.624055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085288 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.004 local terms energy: -142.645019 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.883 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -490.958620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.943047 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.002 local terms energy: -150.327392 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 29.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -606.721586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978221 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.569073 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.109421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266380 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.358793 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.216 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: 379 Temperature: 1.000000 Total energy: -606.363856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694858 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.018 local terms energy: -172.219738 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -578.196644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969089 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.591812 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -581.075652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757857 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.004 local terms energy: -153.228857 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.489609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719543 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -155.960996 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.775 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -558.267044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889250 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.000 local terms energy: -153.405277 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.627 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -549.551283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821264 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.002 local terms energy: -137.551611 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -554.303746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562066 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.008 local terms energy: -138.273520 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -483.559342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021678 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.001 local terms energy: -136.222149 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 30.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.535106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625126 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.962610 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.851782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264837 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.011 local terms energy: -159.110773 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -584.596881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006699 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -146.778394 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -585.558448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913415 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -155.375365 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -593.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312193 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -160.964 Base-Backbone interact. energy: 1.912 local terms energy: -165.224431 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.391 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -584.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173807 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.001 local terms energy: -158.137540 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.248000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924201 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.004 local terms energy: -137.466208 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -561.245141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811756 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.003 local terms energy: -140.630959 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -543.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442959 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.003 local terms energy: -134.063577 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.354 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -502.024509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223907 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.311 local terms energy: -141.458658 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 26.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.365202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670624 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.309709 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.173521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338778 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.000 local terms energy: -162.576634 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -606.356615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525766 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.002 local terms energy: -162.727920 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -581.236149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926214 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -151.847332 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -584.668746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873390 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.028 local terms energy: -150.515754 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -558.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522200 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.123 local terms energy: -140.357725 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.731 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -573.975892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192219 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.530867 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -550.833011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348450 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.003 local terms energy: -131.697757 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -46.792 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -572.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655012 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -163.648 Base-Backbone interact. energy: 0.885 local terms energy: -146.566559 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.388 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -497.950111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.075621 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.001 local terms energy: -143.086324 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 25.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.154192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433815 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.239 local terms energy: -173.204417 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -606.369221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.369221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561367 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.336565 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -600.762217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016359 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.000 local terms energy: -164.213567 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -590.446227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632564 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.004 local terms energy: -160.295627 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -50.151 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -568.939426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348237 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.000 local terms energy: -149.266771 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.734976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055209 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.010 local terms energy: -145.253744 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -570.921138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309787 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.034 local terms energy: -145.978493 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -572.290297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285939 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.002 local terms energy: -147.818908 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -50.011 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -554.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747183 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.064 local terms energy: -146.102687 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -489.387137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.603401 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.888 local terms energy: -152.454402 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 25.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -616.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.853277 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.000 local terms energy: -172.286055 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.343 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: 383 Temperature: 0.950000 Total energy: -606.195738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.195738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.397518 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.519850 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.374235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608326 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.016309 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.225 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: 383 Temperature: 1.050000 Total energy: -588.630819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887386 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -151.483366 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -585.197929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596778 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.156 local terms energy: -151.928256 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -562.997054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550064 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.057 local terms energy: -145.987294 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -47.742 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.022364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305765 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.002 local terms energy: -143.092924 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.436 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: 383 Temperature: 1.250000 Total energy: -559.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304606 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.000 local terms energy: -140.387475 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.720625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994082 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.004 local terms energy: -141.122829 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.898 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -498.762523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.762523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054439 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.135 local terms energy: -141.818707 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 26.292 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -617.396532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.396532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490182 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.001 local terms energy: -169.910516 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -52.711 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -616.369066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602997 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.003 local terms energy: -165.595342 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.129752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706508 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.003 local terms energy: -164.461578 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218585 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -163.010594 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.039 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -573.430311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931629 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -151.725100 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.760181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145202 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.150 local terms energy: -139.287029 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.821 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -577.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067362 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.003 local terms energy: -147.990093 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -553.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839294 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.192 local terms energy: -149.615001 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -568.531635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792116 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.002 local terms energy: -155.891501 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -508.475368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.475368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189622 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.005 local terms energy: -147.742388 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 26.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.695408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.695408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.801882 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -175.635 Base-Backbone interact. energy: -0.122 local terms energy: -164.276563 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.577 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -611.330315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422834 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.006 local terms energy: -167.852533 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -602.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860798 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.002 local terms energy: -161.645243 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.712 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -589.614961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045863 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.240 local terms energy: -165.985287 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -585.527380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721957 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.000 local terms energy: -152.126017 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -575.576342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716028 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.630 local terms energy: -153.987300 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -570.584804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000901 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.042 local terms energy: -151.470203 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.313 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -574.911133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142493 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -156.068675 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -562.311887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429349 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.002 local terms energy: -140.830963 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.448 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -493.246532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.246532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.844754 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.019 local terms energy: -136.042234 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 28.598 (S_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: 386 Temperature: 0.900000 Total energy: -614.547253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.547253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696188 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.002 local terms energy: -168.445279 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.656248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004937 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.004 local terms energy: -162.960842 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.067822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339629 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.735202 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -591.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773531 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.238 local terms energy: -160.169623 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -591.011754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461820 (E_RNA) where: Base-Base interactions energy: -432.274 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.004 local terms energy: -160.512769 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.293320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715451 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.000 local terms energy: -155.169532 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -563.613481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048308 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.002 local terms energy: -150.511085 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -572.084891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223547 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.004 local terms energy: -151.066384 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.849444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.849444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192853 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.002 local terms energy: -133.385155 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.009 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -487.479010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324784 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.003 local terms energy: -127.841041 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 21.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.985814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.011590 (E_RNA) where: Base-Base interactions energy: -452.358 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.000 local terms energy: -160.652947 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.406 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -601.002022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625407 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.004 local terms energy: -162.823356 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -600.149783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333186 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.001 local terms energy: -163.697891 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.461581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654944 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.099139 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.267 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -587.319890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612558 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.001 local terms energy: -160.094602 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -584.191445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442164 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.002 local terms energy: -154.731867 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.543 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317048 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.125 local terms energy: -139.316355 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -558.478217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172038 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.582 local terms energy: -146.974497 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -48.003 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -563.739606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018040 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.010 local terms energy: -143.673769 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -477.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748818 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -145.339 Base-Backbone interact. energy: 0.264 local terms energy: -119.845431 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 22.114 (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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552543 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -164.708224 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -604.473711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011319 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.159 local terms energy: -164.082473 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.624 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357473 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.046 local terms energy: -164.523363 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -599.469890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520634 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.125 local terms energy: -156.514457 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -587.199516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506653 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -157.109571 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -586.078931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151773 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.240 local terms energy: -162.779746 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -568.153787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003310 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.078624 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -564.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671821 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.252 local terms energy: -141.945719 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -550.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502649 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.158 local terms energy: -137.632507 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.074 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -473.851049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.379426 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.709 local terms energy: -120.398749 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 20.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107943 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -172.043279 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.865535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169753 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.014 local terms energy: -168.010235 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -604.011609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105019 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -162.058167 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.424612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636766 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.002 local terms energy: -155.493323 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -592.132186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358559 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.081 local terms energy: -160.809771 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -571.982777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035951 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.003 local terms energy: -152.883683 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.346324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678764 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.220 local terms energy: -140.923103 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -562.190790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722592 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.736738 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -561.253714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587652 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -144.088876 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -475.334313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961369 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.151 local terms energy: -125.507786 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 20.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890278 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.976297 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -596.421345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605979 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -157.462732 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -602.772033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965344 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -168.738391 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -595.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033813 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.420570 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -596.827826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238909 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.001 local terms energy: -161.223572 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.774 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -575.747102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914199 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.000 local terms energy: -150.015858 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -558.525057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.825826 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.004 local terms energy: -147.696376 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.252633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824081 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.591 local terms energy: -139.369989 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -556.878895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.878895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597834 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.038 local terms energy: -142.253298 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.565 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: 390 Temperature: 1.350000 Total energy: -474.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575110 (E_RNA) where: Base-Base interactions energy: -368.574 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.012 local terms energy: -124.989193 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 18.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.756218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.756218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.849202 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.009 local terms energy: -170.865486 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -611.692914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.910261 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.001 local terms energy: -164.646097 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.059 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: 391 Temperature: 1.000000 Total energy: -593.411701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738730 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.005 local terms energy: -161.869191 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425204 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.000 local terms energy: -157.357767 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -578.700139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729794 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.740359 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -590.067317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196632 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.002 local terms energy: -159.020470 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -571.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888693 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.004 local terms energy: -157.495246 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -564.869273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496248 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.047 local terms energy: -150.079414 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -544.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302443 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.002 local terms energy: -131.501530 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -468.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140705 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.632 local terms energy: -129.232181 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 24.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -614.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534305 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.000 local terms energy: -164.693510 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.325236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694387 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.000 local terms energy: -169.361916 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -588.331836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714534 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.005 local terms energy: -156.069115 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -595.701689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313755 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.592 local terms energy: -159.256339 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -50.962 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -583.529577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600834 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.003 local terms energy: -147.879311 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -587.455946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734472 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.287933 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -574.574870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801572 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.065452 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -569.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593878 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.882223 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -537.078862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526860 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.001 local terms energy: -142.644879 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.714 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -493.715280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635698 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.108 local terms energy: -134.001577 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 23.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -617.526161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.526161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.672824 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.001 local terms energy: -171.436486 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800805 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.001 local terms energy: -163.173741 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.618 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.032700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189538 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -169.738 Base-Backbone interact. energy: 0.050 local terms energy: -160.090220 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -586.191698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599718 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.006 local terms energy: -155.885024 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -590.274804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055792 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.004 local terms energy: -162.487215 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.742204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.127883 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.015 local terms energy: -153.765018 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.921002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330637 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.005 local terms energy: -152.406714 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -542.519877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234867 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.001 local terms energy: -139.708064 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -564.696354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022944 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.041 local terms energy: -157.637395 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -488.752755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900704 (E_RNA) where: Base-Base interactions energy: -382.111 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.155 local terms energy: -127.634102 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 21.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.379662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652801 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.003 local terms energy: -165.690770 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.418 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -606.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.415584 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.001 local terms energy: -163.598644 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.689 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: 394 Temperature: 1.000000 Total energy: -602.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652995 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -170.509 Base-Backbone interact. energy: 0.369 local terms energy: -167.023970 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805408 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.001 local terms energy: -155.220585 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -572.003305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373785 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.003 local terms energy: -150.552589 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.123736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614591 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.005 local terms energy: -158.173350 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.208287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342376 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.977 local terms energy: -145.847092 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -549.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058519 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.157 local terms energy: -142.834001 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -47.271 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -548.166360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862385 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.005 local terms energy: -140.734263 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -490.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.011081 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.161 local terms energy: -131.090228 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 19.017 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066909 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -178.359 Base-Backbone interact. energy: -0.002 local terms energy: -160.595037 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.360 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.571568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852447 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.016 local terms energy: -158.684040 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -593.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394734 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.416024 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.632 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.360552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701291 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.000 local terms energy: -150.119112 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.985 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -576.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555487 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.034 local terms energy: -154.474854 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.805865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220725 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.175 local terms energy: -153.307037 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.371466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902584 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.006 local terms energy: -153.415159 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801590 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.007 local terms energy: -137.650605 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -48.458 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -560.487510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.963594 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.007 local terms energy: -151.013480 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.165 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -462.921177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.483334 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.504 local terms energy: -115.553910 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 19.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -608.987015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031943 (E_RNA) where: Base-Base interactions energy: -451.574 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.000 local terms energy: -157.457595 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.025 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -603.643380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912750 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.034 local terms energy: -165.282621 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.210 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.049393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543204 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.919 local terms energy: -156.587818 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.250834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342430 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -158.759 Base-Backbone interact. energy: 0.013 local terms energy: -164.464370 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -573.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803625 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.005 local terms energy: -152.234187 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.580 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -587.985762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154622 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.320088 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.956 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -565.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.183538 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.590 local terms energy: -140.773134 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -567.634768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022620 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.004 local terms energy: -146.740376 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -552.634570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920456 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.006 local terms energy: -139.277380 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -46.790 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: 396 Temperature: 1.350000 Total energy: -483.351219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.351219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.532479 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -149.336 Base-Backbone interact. energy: 1.161 local terms energy: -125.872339 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.234233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334385 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.002 local terms energy: -164.668379 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -582.863303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013977 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.001 local terms energy: -151.667174 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -582.347868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695155 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.001 local terms energy: -151.359030 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -592.638023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845044 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.004 local terms energy: -161.801074 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.358706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952989 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.003 local terms energy: -146.070775 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424858 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.007 local terms energy: -147.908512 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -48.622 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -571.851149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012581 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.001 local terms energy: -159.451023 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -571.072527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256377 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.631 local terms energy: -155.594267 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -530.623112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331131 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.010 local terms energy: -135.467164 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -484.063335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759095 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.033 local terms energy: -145.592333 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 20.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.959732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.959732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.105087 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.001 local terms energy: -168.289322 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.835127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.835127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059408 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.046 local terms energy: -158.448360 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.065 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: 398 Temperature: 1.000000 Total energy: -600.280944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377290 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.000 local terms energy: -159.225822 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.458 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: 398 Temperature: 1.050000 Total energy: -589.462484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668473 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.002 local terms energy: -159.212469 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.588 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -578.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900926 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.003 local terms energy: -156.804356 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.087 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -583.942757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175017 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.024 local terms energy: -154.783292 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.264 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -576.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868837 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.278 local terms energy: -154.282192 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -570.526543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700467 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -152.375711 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529067 (E_RNA) where: Base-Base interactions energy: -375.719 where: short stacking energy: -141.160 Base-Backbone interact. energy: 0.066 local terms energy: -143.875661 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 20.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -514.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021554 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.011 local terms energy: -121.214992 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -618.700172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.700172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.975687 (E_RNA) where: Base-Base interactions energy: -453.946 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.028679 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933747 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.056 local terms energy: -159.085687 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -591.496651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796084 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.213643 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -49.547 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -578.675825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808686 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.065 local terms energy: -151.010110 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -587.911526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014643 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.003 local terms energy: -157.898887 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -52.708 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907184 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.244 local terms energy: -148.850748 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -569.629626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757948 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.044 local terms energy: -149.385898 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -568.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374167 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.006 local terms energy: -147.254797 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -492.660846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412785 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.018 local terms energy: -129.703191 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 20.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -532.802030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138084 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.278 local terms energy: -141.078682 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -47.587 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -603.440860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003440 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.001 local terms energy: -167.209153 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.016 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -614.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.226092 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.000 local terms energy: -166.236764 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -52.747 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.452097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728183 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -158.803515 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -594.232811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414220 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.238 local terms energy: -161.575365 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.830 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -590.886346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101836 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.212 local terms energy: -160.715871 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.912 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.728905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915314 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.003 local terms energy: -153.101609 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -581.256467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335167 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.239 local terms energy: -147.812569 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -50.720 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -565.269935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720801 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.009 local terms energy: -148.181997 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -537.120397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641394 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.017 local terms energy: -142.987758 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.009 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -478.984870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765121 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.012 local terms energy: -113.631122 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 20.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.047596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228097 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.156 local terms energy: -168.427931 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.187383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283821 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.052 local terms energy: -159.486085 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -50.872 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -605.560323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750210 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -159.153041 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.730370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905626 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.290 local terms energy: -157.608014 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.251 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: 401 Temperature: 1.100000 Total energy: -586.077624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274682 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.588 local terms energy: -144.819509 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.811 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.695132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905706 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.007 local terms energy: -141.313823 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.085737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474862 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -144.467812 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -537.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257977 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.035 local terms energy: -139.976378 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -566.158272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466904 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.292 local terms energy: -135.722848 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -489.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219076 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.007 local terms energy: -140.037279 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 22.507 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762921 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.000 local terms energy: -156.146284 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.386401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487794 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.576 local terms energy: -153.681963 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -48.341 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: 402 Temperature: 1.000000 Total energy: -595.134497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442784 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.001 local terms energy: -150.992272 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.042 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -596.226081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417634 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -151.916606 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072738 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.003 local terms energy: -155.874785 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.060 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -571.856235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056676 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.168 local terms energy: -146.028848 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.795 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -574.271496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573625 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.002 local terms energy: -153.051622 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -562.458619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659072 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.009 local terms energy: -142.206852 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -500.697049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.697049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312964 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.410 local terms energy: -149.336058 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 23.616 (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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -552.804643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436052 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.002 local terms energy: -139.600661 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.856 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.866534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202184 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -165.288689 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -606.393620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469178 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -163.368458 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -597.586216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712849 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -152.417675 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.995 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -596.171757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385872 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.002 local terms energy: -160.171890 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.640 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: 403 Temperature: 1.100000 Total energy: -592.343925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551775 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.001 local terms energy: -152.274263 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.539 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.058544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143850 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.042 local terms energy: -143.713677 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.598636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965396 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.044 local terms energy: -159.307929 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.603 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -505.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761831 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.048 local terms energy: -138.809080 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 25.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -548.975976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176223 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -131.522839 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -551.584022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800045 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.239 local terms energy: -134.276325 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -609.629708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959381 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.002 local terms energy: -160.632507 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -602.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166246 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.198 local terms energy: -165.039698 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -599.323207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630193 (E_RNA) where: Base-Base interactions energy: -443.859 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.119060 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186068 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.041 local terms energy: -156.747885 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -582.449000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698278 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.006 local terms energy: -151.058038 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.065935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.065935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475540 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.002 local terms energy: -145.974129 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -571.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710019 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.007 local terms energy: -147.679286 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -493.794288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.794288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317883 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.019 local terms energy: -138.292017 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 27.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -537.761792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160521 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.507 local terms energy: -136.292265 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -552.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659233 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.001 local terms energy: -140.162976 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -611.494102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.494102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587726 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.002 local terms energy: -168.202236 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.275 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -612.558383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.899719 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.006 local terms energy: -167.541705 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -594.326425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945924 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.002 local terms energy: -152.269782 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.882 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -591.109914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762089 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.002 local terms energy: -163.928146 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -585.307356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593931 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.832949 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.134720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463895 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.014 local terms energy: -144.883307 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -569.573421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494131 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.042 local terms energy: -156.904078 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -558.118290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.936953 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.010 local terms energy: -143.999467 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -489.373602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.696425 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.003 local terms energy: -129.840631 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 26.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -543.720510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352102 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.163 local terms energy: -145.404837 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.352 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -606.893590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356112 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.019 local terms energy: -171.734109 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -596.104966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467366 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -158.331894 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -607.737853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841022 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.016 local terms energy: -165.143467 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.787 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: 406 Temperature: 1.050000 Total energy: -595.532125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821450 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.245 local terms energy: -160.389876 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.592 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -572.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452611 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -150.817279 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.467 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.372156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681718 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.003 local terms energy: -147.607874 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -565.537195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611846 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.006 local terms energy: -147.087813 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.936 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -563.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190380 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.006 local terms energy: -150.635025 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.191 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -565.901631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507742 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.003 local terms energy: -148.217628 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.507 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -475.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001111 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -152.527 Base-Backbone interact. energy: 0.411 local terms energy: -135.693015 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 25.699 (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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -601.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372066 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.333811 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.741 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: 407 Temperature: 0.950000 Total energy: -597.377673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647612 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.291 local terms energy: -168.719457 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -591.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070588 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.008 local terms energy: -157.413257 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.948 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -601.437131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488541 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.002 local terms energy: -157.968261 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.221497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454456 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.199 local terms energy: -151.683461 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.640220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013708 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -144.383562 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.278 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -571.588256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738081 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.006 local terms energy: -150.534803 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.690737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093913 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.510 local terms energy: -154.620722 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -562.050984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333493 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.048 local terms energy: -144.572942 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -477.557258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.557258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564699 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.731 local terms energy: -127.820174 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 27.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -614.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013165 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.010 local terms energy: -169.364565 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128388 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.067599 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.946 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979566 (E_RNA) where: Base-Base interactions energy: -441.736 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.007 local terms energy: -156.236467 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.419 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -586.027006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247457 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.005 local terms energy: -154.956495 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -579.612581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155133 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.003 local terms energy: -153.641532 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -582.540093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766008 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.110 local terms energy: -147.434393 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.331 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -567.415730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891380 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.009 local terms energy: -148.252871 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.653 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -568.801735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351126 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.041 local terms energy: -145.218171 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -577.934680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.934680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333239 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.512116 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -490.534167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.534167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324797 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.001 local terms energy: -139.964396 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 28.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -611.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683905 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.000 local terms energy: -169.607426 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.868135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294621 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.003 local terms energy: -163.631715 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.031 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -606.228528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445086 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.157 local terms energy: -163.311074 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -580.050800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138481 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.003 local terms energy: -153.994529 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -591.255110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631708 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.002 local terms energy: -156.276228 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -581.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650799 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -158.010 Base-Backbone interact. energy: 0.052 local terms energy: -151.051264 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.661 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -570.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817963 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.008 local terms energy: -148.643434 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -574.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950451 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.002 local terms energy: -150.299282 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -562.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762884 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -149.554797 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.421 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -500.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416045 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -156.592 Base-Backbone interact. energy: 1.754 local terms energy: -145.147701 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 27.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -606.183324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478280 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.001 local terms energy: -171.350986 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690477 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.009 local terms energy: -162.500627 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -600.890577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.023494 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.045 local terms energy: -166.983548 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -597.850830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273545 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.001 local terms energy: -158.712755 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.450 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: 410 Temperature: 1.100000 Total energy: -583.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322087 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.001 local terms energy: -143.867899 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -582.993192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535708 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.047 local terms energy: -158.971440 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -576.436762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872896 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.576 local terms energy: -143.768486 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -566.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841097 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.001 local terms energy: -144.392682 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.857 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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -551.474810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011415 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.002 local terms energy: -145.393202 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -494.686479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383862 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -154.393 Base-Backbone interact. energy: 0.979 local terms energy: -130.245816 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 27.697 (S_DIST_RNA) chem. 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: -610.856762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.856762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044484 (E_RNA) where: Base-Base interactions energy: -452.841 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.203687 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.628093 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.017 local terms energy: -169.671799 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.568974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726720 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.000 local terms energy: -156.036983 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -597.114706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533174 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.127 local terms energy: -156.123836 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234562 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.005 local terms energy: -160.396001 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -584.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502208 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -154.182141 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.598 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -567.320674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657926 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.003 local terms energy: -154.569777 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.782 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -567.105258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633009 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.002 local terms energy: -149.700470 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -545.763624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215568 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.002 local terms energy: -152.571354 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -490.874762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733085 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.073 local terms energy: -134.437350 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 24.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.047970 (E_RNA) where: Base-Base interactions energy: -454.727 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.294 local terms energy: -157.027203 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.590866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.590866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756703 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -171.759 Base-Backbone interact. energy: 0.376 local terms energy: -165.049910 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -606.874862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.874862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989396 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.193110 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.074933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378873 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.137213 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -591.289195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851939 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.482 local terms energy: -164.707626 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -583.090215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320054 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.003 local terms energy: -157.481301 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.377 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -571.098171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635471 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.004 local terms energy: -147.318460 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -568.530696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866103 (E_RNA) where: Base-Base interactions energy: -418.843 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -150.022186 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -49.701 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -490.937414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.937414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373986 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.131 local terms energy: -122.290485 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 24.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -529.292047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.292047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725909 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -144.580 Base-Backbone interact. energy: 0.031 local terms energy: -136.265359 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.957 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.539987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609487 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.002 local terms energy: -166.264236 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -51.510 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: 413 Temperature: 0.950000 Total energy: -596.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865881 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -170.710 Base-Backbone interact. energy: 0.266 local terms energy: -159.976696 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.255 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.350010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478924 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.000 local terms energy: -161.714828 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.188 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.172809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332995 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.279 local terms energy: -158.989748 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.237 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.044617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265806 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.005 local terms energy: -148.501230 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -579.818361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619175 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.016 local terms energy: -158.151895 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.534879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688340 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -148.894253 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.398030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008228 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.003 local terms energy: -144.807440 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -502.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600260 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.006 local terms energy: -149.281896 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 29.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -534.081327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.081327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993593 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.002 local terms energy: -147.991338 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -612.234284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455817 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.003 local terms energy: -165.311021 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.001 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338857 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.002 local terms energy: -162.811658 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -607.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637243 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.003 local terms energy: -172.715823 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -51.409 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.014574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127082 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.000 local terms energy: -153.828540 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.456 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977484 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -155.229269 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -579.569687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720572 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.001 local terms energy: -145.309572 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -567.629169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909037 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.216 local terms energy: -154.170179 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -578.924511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083743 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.002 local terms energy: -149.057257 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -537.733800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924030 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.289 local terms energy: -123.227070 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -475.569527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959836 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.007 local terms energy: -129.368235 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 25.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.975296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.975296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034725 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.002 local terms energy: -168.776044 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.059 (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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.291270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768721 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -169.391098 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.997214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334612 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.002 local terms energy: -162.599814 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.463239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.463239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609898 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -155.799556 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.594 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -585.860791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230979 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.215 local terms energy: -157.323090 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -589.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932096 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.004 local terms energy: -161.325423 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -51.237 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: 415 Temperature: 1.200000 Total energy: -575.886929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429717 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.084 local terms energy: -155.969740 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.867 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -571.980184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121264 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.005 local terms energy: -149.552481 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.234 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: 415 Temperature: 1.300000 Total energy: -553.627229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025705 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.041 local terms energy: -132.307377 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.564 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: 415 Temperature: 1.350000 Total energy: -487.058714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.058714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929885 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.008 local terms energy: -146.311403 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 28.871 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -619.252776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.371842 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.002 local terms energy: -169.669301 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -606.114719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279401 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.046810 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.705677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967134 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.003 local terms energy: -159.215018 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.826893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328750 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.004 local terms energy: -158.976675 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -573.673173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915013 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.655708 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.304 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -590.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278570 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -151.060106 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.072 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -575.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871232 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.021 local terms energy: -151.934377 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.478 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -569.613410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065435 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.176 local terms energy: -155.375090 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -545.930881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208821 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.001 local terms energy: -140.020107 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -487.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375539 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.010 local terms energy: -133.487590 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 28.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.116499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.116499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363550 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.002 local terms energy: -163.946024 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.936 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -604.130639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.130639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160545 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.001 local terms energy: -169.112575 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.703 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -602.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038671 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.309373 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -584.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934232 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.002 local terms energy: -152.526346 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.682353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026166 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.000 local terms energy: -154.358649 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.339894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.339894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864832 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -159.521066 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.748504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852337 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -139.366204 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -566.007238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264815 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.002 local terms energy: -146.108072 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.716 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: 417 Temperature: 1.300000 Total energy: -539.529082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.529082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134785 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.004 local terms energy: -131.262416 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -48.041 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -501.721933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.721933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373262 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.001 local terms energy: -144.750733 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 27.651 (S_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: 418 Temperature: 0.900000 Total energy: -603.255729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391963 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.353014 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -597.659900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857180 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -174.519 Base-Backbone interact. energy: 0.406 local terms energy: -152.661314 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.203 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: 418 Temperature: 1.000000 Total energy: -596.677612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990311 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.000 local terms energy: -156.594830 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.553 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -595.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625056 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.002 local terms energy: -155.538904 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -595.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484580 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.008 local terms energy: -157.993917 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -575.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149143 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.001 local terms energy: -155.770428 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -573.380031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831454 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.001 local terms energy: -144.833931 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.245 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -565.778877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.778877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378246 (E_RNA) where: Base-Base interactions energy: -418.395 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.239 local terms energy: -147.743980 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -490.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138229 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.013 local terms energy: -133.999494 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 28.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -525.988471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380935 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.292 local terms energy: -132.254276 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.352353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612310 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.010 local terms energy: -159.061325 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.844869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.844869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108033 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.000 local terms energy: -166.017492 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -603.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566905 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.172 local terms energy: -160.699815 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.334 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -592.834985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946194 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.170 local terms energy: -159.410172 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -583.309154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582728 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -154.959035 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.146 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -576.406541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003471 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.286 local terms energy: -157.816906 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.251 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -582.229916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473851 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.002 local terms energy: -148.423609 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -560.815803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130572 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.004 local terms energy: -150.083980 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.488 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -500.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929446 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.042 local terms energy: -142.386239 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 29.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -535.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265965 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.068 local terms energy: -128.096815 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -617.565023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.565023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.666325 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.123 local terms energy: -167.787598 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.302 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.085817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127683 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.002 local terms energy: -153.693263 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955166 (E_RNA) where: Base-Base interactions energy: -443.301 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.652963 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.699915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130418 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.282 local terms energy: -163.720118 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.582153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670599 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.237200 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.687 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.135614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333372 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.123 local terms energy: -142.110950 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564834 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.272 local terms energy: -136.148560 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340686 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -150.184395 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -543.339275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551530 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.015 local terms energy: -141.154031 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.212 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -498.462757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.662622 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -144.656167 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 32.200 (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: 421 Temperature: 0.900000 Total energy: -610.290061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466658 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.042 local terms energy: -159.569269 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.048 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -597.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502802 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -167.735 Base-Backbone interact. energy: 0.043 local terms energy: -153.646314 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301803 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.684424 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -590.157960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309269 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.002 local terms energy: -163.587670 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.857 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -591.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114319 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.004 local terms energy: -165.391834 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916310 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -148.735964 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.513704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725403 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.122 local terms energy: -140.839371 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.020 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.119379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307387 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.026 local terms energy: -146.721393 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.036 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -559.772035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031142 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.535 local terms energy: -152.698877 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.952 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -507.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109519 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -140.253752 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 28.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -614.671824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.671824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766739 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.001 local terms energy: -167.071726 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.038 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.438866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763960 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.005 local terms energy: -161.582306 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.941325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.941325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247170 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.005 local terms energy: -158.987229 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.552 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.430930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757519 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.002 local terms energy: -159.308503 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -577.248254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460818 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.041 local terms energy: -150.914202 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -46.550 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: 422 Temperature: 1.150000 Total energy: -571.055754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313399 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.004 local terms energy: -142.361824 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -567.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026519 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -154.212 Base-Backbone interact. energy: 0.662 local terms energy: -150.410387 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -562.288364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843987 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.002 local terms energy: -134.605632 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.014 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: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -512.208395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.208395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133135 (E_RNA) where: Base-Base interactions energy: -393.747 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.001 local terms energy: -145.385305 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 26.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -548.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126635 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.030 local terms energy: -139.382171 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.754457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954187 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.011 local terms energy: -166.879207 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061519 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.752466 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.782730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078312 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.005 local terms energy: -158.413495 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.938 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156163 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.122 local terms energy: -148.875767 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -582.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669735 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.280 local terms energy: -157.558261 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -583.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886706 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.667378 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -568.464115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413080 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.001 local terms energy: -147.095530 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -548.467796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862636 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.092 local terms energy: -143.541358 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -491.771688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.771688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114288 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.003 local terms energy: -140.291644 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 25.343 (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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -546.864846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736457 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.011 local terms energy: -135.417359 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -614.383225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628217 (E_RNA) where: Base-Base interactions energy: -448.661 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.004 local terms energy: -165.963106 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.655 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: 424 Temperature: 0.950000 Total energy: -606.351944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793543 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.280 local terms energy: -161.235220 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -585.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961969 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.078240 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736422 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -170.028 Base-Backbone interact. energy: 0.496 local terms energy: -159.802924 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218433 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.494490 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.619 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: 424 Temperature: 1.150000 Total energy: -577.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191042 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.003 local terms energy: -152.164456 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.843834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124312 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.051 local terms energy: -152.838606 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -563.684177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250194 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.003 local terms energy: -148.549533 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.919 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -562.216433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724624 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.005 local terms energy: -139.193582 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -48.488 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -484.433641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393555 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.911 local terms energy: -137.806724 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 29.960 (S_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: 425 Temperature: 0.900000 Total energy: -605.441823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862145 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -169.640197 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.113 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.168702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283259 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.001 local terms energy: -166.736825 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -597.204884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426457 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -161.672786 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -589.225313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535956 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -155.429305 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -48.485 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: 425 Temperature: 1.100000 Total energy: -586.321086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666188 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.239 local terms energy: -152.591113 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -582.820517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570588 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.008 local terms energy: -156.777008 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -573.074324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523657 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.048 local terms energy: -151.176305 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -562.814242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.166092 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.001 local terms energy: -146.154888 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -546.503738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782299 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.085 local terms energy: -143.280494 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.279 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -488.635769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.635769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006643 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.016 local terms energy: -119.781186 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -8.599 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 24.371 (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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.030050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115499 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.574 local terms energy: -163.229482 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -607.663466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687468 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.001 local terms energy: -172.306223 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -50.981 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.996228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179446 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.239 local terms energy: -164.201148 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.886133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203641 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.212 local terms energy: -142.957137 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -591.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488185 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.045 local terms energy: -150.954348 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.627 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -584.448563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865108 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.005 local terms energy: -153.464354 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -567.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101144 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.002 local terms energy: -148.669708 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -45.554 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -575.689431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119148 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -166.140 Base-Backbone interact. energy: 0.065 local terms energy: -153.689580 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -503.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668011 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.003 local terms energy: -136.069809 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 27.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.100954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.100954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.457169 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.002 local terms energy: -143.227359 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.543678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.543678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996870 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.006 local terms energy: -163.735492 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.527537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673256 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.000 local terms energy: -164.590756 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.040895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103025 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -167.069 Base-Backbone interact. energy: 0.169 local terms energy: -156.819889 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.484562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.484562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694170 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.146745 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -587.609938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884751 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -163.954608 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.327 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722088 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -151.716829 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -565.229784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915132 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.043 local terms energy: -155.571636 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -572.339723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499952 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.024 local terms energy: -143.418885 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.155098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658852 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.001 local terms energy: -143.624495 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 26.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -546.430728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675613 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.002 local terms energy: -145.735792 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.957 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881480 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.000 local terms energy: -162.405346 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -609.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855935 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.001 local terms energy: -165.424820 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -593.170121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378982 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.130 local terms energy: -160.228769 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.149 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: 428 Temperature: 1.050000 Total energy: -580.333357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486742 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.001 local terms energy: -154.372623 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.959704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016865 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.002 local terms energy: -145.776328 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -49.446 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: 428 Temperature: 1.150000 Total energy: -579.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083462 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.002 local terms energy: -156.671628 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -574.294761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669379 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.041 local terms energy: -147.624198 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.611 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -557.339723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.339723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444221 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.041 local terms energy: -144.691368 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -485.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.812258 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.001 local terms energy: -141.572408 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 27.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -543.519072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930253 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.001 local terms energy: -130.587203 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.226697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353892 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.000 local terms energy: -167.299296 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.071517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210956 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.043 local terms energy: -160.821892 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -593.691754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268461 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -157.753964 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.816 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.270979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486561 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.004 local terms energy: -145.567278 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.535833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556073 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.001 local terms energy: -155.298379 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.020 (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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -581.396659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460441 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -149.308563 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -573.373512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809408 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.004 local terms energy: -156.957931 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -560.274228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494423 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.003 local terms energy: -134.189845 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -498.278508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.962133 (E_RNA) where: Base-Base interactions energy: -378.325 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.588 local terms energy: -144.049099 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 24.684 (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: 429 Temperature: 1.350000 Total energy: -549.909455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132730 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.002 local terms energy: -144.779848 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -611.327744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.510345 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.000 local terms energy: -163.223173 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.106 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.880479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.160903 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -166.167904 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -595.240893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615392 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.022 local terms energy: -163.585394 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224627 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.003 local terms energy: -159.003360 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.843770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218965 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.001 local terms energy: -150.888659 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509430 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.002 local terms energy: -146.125853 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -576.348107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436582 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.003 local terms energy: -154.061435 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -561.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563985 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.004 local terms energy: -144.866895 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.539 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -557.728179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022549 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.002 local terms energy: -142.685222 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -47.844 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: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -490.376309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.376309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.353482 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.001 local terms energy: -141.567668 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 24.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -616.052917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.052917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.149767 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.214013 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.052 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: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.762275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932709 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.005 local terms energy: -165.595140 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -599.546165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637809 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.001 local terms energy: -156.939220 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.440308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679430 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.000 local terms energy: -152.311957 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.873325 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.632090 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.850 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.181308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347501 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.019 local terms energy: -156.394293 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.258 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -563.392319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715947 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.604 local terms energy: -150.466100 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -560.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629683 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.291566 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -563.248764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128915 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.804138 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -488.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262802 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.023 local terms energy: -138.431763 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 25.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.697578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.697578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882340 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.016 local terms energy: -166.468663 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -609.051291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365574 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.425789 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.423451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556554 (E_RNA) where: Base-Base interactions energy: -446.566 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.004 local terms energy: -154.985666 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.886789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070916 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.002 local terms energy: -161.908472 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -584.361730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710193 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.414 local terms energy: -154.605176 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.819 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -574.436161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859689 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -149.231891 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.800775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143705 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.002 local terms energy: -151.213609 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.593 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -557.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750689 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.092 local terms energy: -149.353452 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -552.332917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534896 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.001 local terms energy: -151.918592 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.757 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -491.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664151 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.005 local terms energy: -142.979082 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 27.604 (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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -606.359947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526894 (E_RNA) where: Base-Base interactions energy: -450.677 where: short stacking energy: -177.425 Base-Backbone interact. energy: -0.002 local terms energy: -155.848206 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -612.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.866681 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.003 local terms energy: -166.973338 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -52.561 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.722346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930158 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.006 local terms energy: -157.895064 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.635 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -589.048355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360929 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.001 local terms energy: -155.712187 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.840 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -587.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425657 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.004 local terms energy: -157.957375 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -555.431963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253190 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.332 local terms energy: -141.568533 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.300 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -571.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182629 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.026 local terms energy: -146.533208 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.836 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -549.149336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816511 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.050 local terms energy: -134.586492 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -547.469853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709713 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.239 local terms energy: -127.863237 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -498.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213176 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.004 local terms energy: -140.097976 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 31.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -615.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.719962 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.000 local terms energy: -168.325549 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -603.683737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899624 (E_RNA) where: Base-Base interactions energy: -445.965 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -157.934169 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175993 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.046 local terms energy: -155.233769 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.845 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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -591.871819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038680 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -155.387645 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.778 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -582.652031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896089 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.259710 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.583 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -580.360032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927868 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.032 local terms energy: -160.116760 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -51.006 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.913137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436325 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.241 local terms energy: -155.479153 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.301 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -558.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293081 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.002 local terms energy: -139.596918 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -546.231698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910898 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.034 local terms energy: -146.229746 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -45.345 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -487.180898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734837 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.001 local terms energy: -140.007488 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 25.554 (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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.790258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.282161 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.000 local terms energy: -164.386045 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.428924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549978 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.001 local terms energy: -166.195642 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -600.674096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963674 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.280 local terms energy: -161.200188 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -577.491495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581911 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.001 local terms energy: -150.278269 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.585 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -595.863797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.863797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117782 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.002 local terms energy: -163.340326 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.100 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: 435 Temperature: 1.150000 Total energy: -583.474439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929595 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -164.263 Base-Backbone interact. energy: 0.696 local terms energy: -155.315438 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.181 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -563.350414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605387 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.003 local terms energy: -147.147566 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -549.023653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369773 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.000 local terms energy: -146.161952 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -551.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996601 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.014 local terms energy: -139.139118 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.303 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -493.045839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.835422 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.001 local terms energy: -142.839724 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 26.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.163477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403333 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.041 local terms energy: -163.025285 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -598.244536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571412 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.012 local terms energy: -158.567312 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -47.766 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.950692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988186 (E_RNA) where: Base-Base interactions energy: -439.217 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.123 local terms energy: -156.648823 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.113590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385479 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.518 local terms energy: -156.317308 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -600.406379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602500 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.524490 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -581.349504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568256 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.170 local terms energy: -151.941738 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -51.812 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -556.357814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813885 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.127 local terms energy: -134.749222 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.693 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -570.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649570 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.212 local terms energy: -150.552699 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -551.989416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129597 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -146.024672 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -488.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093766 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.004 local terms energy: -133.361780 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 25.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.576403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.868507 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.000 local terms energy: -171.211755 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -600.260916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630090 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.003 local terms energy: -170.032703 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.232 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -592.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791638 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -163.745 Base-Backbone interact. energy: 3.152 local terms energy: -163.393128 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.919 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: 437 Temperature: 1.050000 Total energy: -597.445427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551248 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.015 local terms energy: -157.826949 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -580.413188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743524 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.034 local terms energy: -149.348414 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.005 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.876396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994707 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.631 local terms energy: -153.554211 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.844 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: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -580.961496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359999 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.002 local terms energy: -156.274922 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -50.050 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.659870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784998 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.004 local terms energy: -148.803599 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.858 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -541.061576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.794652 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.003 local terms energy: -130.106885 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.284 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: 437 Temperature: 1.350000 Total energy: -506.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672636 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.002 local terms energy: -149.209568 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 28.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.897717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201382 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.000 local terms energy: -167.739808 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.800915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907670 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.296 local terms energy: -162.525512 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -603.955376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.955376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313651 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.002 local terms energy: -167.456102 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.264558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652460 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.290 local terms energy: -163.348597 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.686 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: 438 Temperature: 1.100000 Total energy: -579.374073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735770 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -164.979 Base-Backbone interact. energy: 0.021 local terms energy: -155.483212 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.200 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -579.525285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735275 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -142.409891 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -573.640615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836376 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -143.413481 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -562.765413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131532 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.041 local terms energy: -145.873184 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -551.665617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850835 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.377 local terms energy: -129.866414 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -493.792850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.132313 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.369 local terms energy: -138.177368 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 28.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.928255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108922 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.002 local terms energy: -162.447610 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558203 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.004 local terms energy: -166.392593 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.795 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -603.398720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607552 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.000 local terms energy: -158.086092 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.153 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -581.735554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372192 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.003 local terms energy: -150.517375 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -596.618711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.618711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241515 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.000 local terms energy: -161.924766 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.666946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157418 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -146.936588 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -576.046482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466684 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.003 local terms energy: -153.605933 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.266 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -554.939687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365949 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.000 local terms energy: -140.534444 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -552.146923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.146923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972427 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.004 local terms energy: -152.002654 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -501.485499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571277 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.001 local terms energy: -136.214622 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 27.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -617.194796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.351080 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -179.934 Base-Backbone interact. energy: -0.001 local terms energy: -162.182338 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.802109 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.000 local terms energy: -164.675276 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -52.734 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.490164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712415 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -165.295469 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.103 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -596.093372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179070 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.025 local terms energy: -161.319616 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.882957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126116 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.003 local terms energy: -154.863707 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.508 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -587.757345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849018 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.000 local terms energy: -146.473110 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -558.334291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921378 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.003 local terms energy: -144.541617 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -558.249039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524978 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.157 local terms energy: -145.113478 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -488.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.407199 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.012 local terms energy: -128.217890 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 27.417 (S_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: 440 Temperature: 1.350000 Total energy: -567.754690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478934 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -145.527793 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -604.989866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179635 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.002 local terms energy: -167.420963 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -597.681601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968751 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.280 local terms energy: -166.640765 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -598.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067151 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.013 local terms energy: -153.669383 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -596.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710991 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.003 local terms energy: -166.136688 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -582.947595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223918 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.157 local terms energy: -154.787439 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -586.139298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665231 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.005 local terms energy: -162.855671 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.957 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -561.578379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996353 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -165.455 Base-Backbone interact. energy: 0.359 local terms energy: -142.783698 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -499.050678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.050678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315009 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -145.225 Base-Backbone interact. energy: 1.001 local terms energy: -139.453273 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 23.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -549.104803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370660 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.014 local terms energy: -130.492317 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -49.316 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -558.432587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060831 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.075 local terms energy: -135.043925 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.288759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607822 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.007 local terms energy: -163.654062 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -596.434474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635518 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.239 local terms energy: -157.786403 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -596.843027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.843027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096495 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.412 local terms energy: -161.664192 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -591.347269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790780 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.122 local terms energy: -155.457220 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -575.049252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445186 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.001 local terms energy: -138.155903 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -47.271 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090245 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -139.979844 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.244 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -565.982188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582184 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.011 local terms energy: -144.808730 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -506.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768089 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.322 local terms energy: -150.571644 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 24.389 (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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -547.642187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586886 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -146.048509 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -560.506265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.169855 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -155.981179 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.231 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: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.616520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755236 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -171.644696 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -605.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004112 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.006 local terms energy: -165.412923 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -603.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869070 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.578 local terms energy: -159.259485 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -591.280650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558356 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.239 local terms energy: -155.552956 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -577.659539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949069 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.041 local terms energy: -144.670568 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.718 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: 443 Temperature: 1.150000 Total energy: -577.058663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169238 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.004 local terms energy: -160.845113 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -564.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164107 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.280 local terms energy: -138.915219 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.211 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -567.359534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697145 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.002 local terms energy: -152.607334 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.379 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -503.312556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694172 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.239 local terms energy: -141.442939 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 25.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -561.095966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421119 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.002 local terms energy: -143.441556 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -611.336683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.336683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.605566 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.000 local terms energy: -168.236637 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.306581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988909 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.002 local terms energy: -160.243929 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -592.132722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603946 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.017 local terms energy: -162.689992 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.224 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.449093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287347 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.165 local terms energy: -153.841637 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -589.116892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313505 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.002 local terms energy: -156.475844 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.423581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666461 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.416 local terms energy: -154.391593 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -562.919513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103974 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -143.995507 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -46.611 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -579.696154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857682 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.000 local terms energy: -157.802052 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -562.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770156 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.042 local terms energy: -144.358129 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.629 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -487.011997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387449 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.293 local terms energy: -138.950754 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 29.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -604.314175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.314175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504897 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.002 local terms energy: -158.631498 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.124 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -606.257739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689256 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.135 local terms energy: -167.774334 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.915535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161178 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.997935 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -589.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492730 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.167 local terms energy: -153.465263 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.786 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -588.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826771 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.001 local terms energy: -148.377898 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974969 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -150.867435 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.377 (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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -576.744871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897042 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.004 local terms energy: -161.115583 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -568.515212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.515212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936916 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.045 local terms energy: -141.571969 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -568.698571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184851 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.000 local terms energy: -148.177712 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -479.011727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.011727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750025 (E_RNA) where: Base-Base interactions energy: -380.209 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.026 local terms energy: -124.515393 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 25.738 (S_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: 446 Temperature: 0.900000 Total energy: -607.877045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163275 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.341 local terms energy: -161.630390 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.525281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817537 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.062 local terms energy: -158.928440 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.743 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.039111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070943 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.000 local terms energy: -157.875271 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.134749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377887 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.599429 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -577.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613922 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.169298 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -590.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890597 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.003 local terms energy: -156.408791 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -563.585245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251220 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.009 local terms energy: -149.866716 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -563.538216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942032 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.310 local terms energy: -148.873857 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -557.507396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950586 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.002 local terms energy: -149.568905 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -500.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.636312 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.297 local terms energy: -139.417937 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 21.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834950 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.042 local terms energy: -160.974958 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -600.698483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933925 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.045 local terms energy: -158.612894 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.337193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740615 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.809827 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.440413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527916 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.004 local terms energy: -158.808905 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065388 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.003 local terms energy: -150.341212 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -582.325291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618356 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.042 local terms energy: -154.060574 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -572.143194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636521 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.281 local terms energy: -144.828794 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -569.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426342 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.020372 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -558.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753319 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.042 local terms energy: -142.049973 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -500.494088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041476 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -153.653 Base-Backbone interact. energy: 0.183 local terms energy: -145.792710 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 24.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -619.962632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.962632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.118559 (E_RNA) where: Base-Base interactions energy: -451.400 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.002 local terms energy: -168.716221 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.326 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: 448 Temperature: 0.950000 Total energy: -596.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483896 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -151.466524 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.856324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273047 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.001 local terms energy: -161.601440 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -575.950823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160100 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.165 local terms energy: -144.395742 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -595.933407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162828 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.043 local terms energy: -162.137697 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -586.035121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.458972 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -159.328977 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.357 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -582.601428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844279 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -161.389952 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.767 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: 448 Temperature: 1.250000 Total energy: -568.375755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621045 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -140.981738 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -561.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528635 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.003 local terms energy: -146.658242 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -467.762962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799780 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.001 local terms energy: -139.217103 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 28.037 (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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -613.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.011057 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.280 local terms energy: -166.538916 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.625 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -602.623039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760786 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.004 local terms energy: -169.207521 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.131 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -601.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991341 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.001 local terms energy: -163.614906 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -596.928615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975976 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.005 local terms energy: -160.898661 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -575.715832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029006 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.006 local terms energy: -146.847864 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -583.986633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429269 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.254026 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.132575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093695 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.004 local terms energy: -156.247325 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -567.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089178 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.588 local terms energy: -155.707324 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -556.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412002 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.023 local terms energy: -139.148157 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.783 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: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -497.500264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.866552 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.518660 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 27.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -616.007955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.312751 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.041 local terms energy: -167.531536 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -608.615021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.942338 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.238 local terms energy: -169.109930 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.804 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: 450 Temperature: 1.000000 Total energy: -595.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898581 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -154.603815 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -51.323 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: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.668850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861680 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.041 local terms energy: -159.881231 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -580.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251183 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.006 local terms energy: -160.334367 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -565.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410015 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.003 local terms energy: -149.571055 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -579.941058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241626 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.001 local terms energy: -148.217717 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -564.333997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.333997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503106 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -139.020715 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -539.920500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.670160 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.003 local terms energy: -148.089418 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -487.665818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340777 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.242 local terms energy: -138.769147 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 26.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.383220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759749 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.009 local terms energy: -163.366164 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -48.220 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -608.069893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218239 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.180620 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.090 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.152193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448540 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.319 local terms energy: -163.953524 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.714 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -596.332842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545084 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.239 local terms energy: -158.435481 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.344 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -587.392342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895668 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.000 local terms energy: -151.647408 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.901 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -583.825947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457215 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -165.581 Base-Backbone interact. energy: 0.645 local terms energy: -163.961014 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.986 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -553.926814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263458 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -158.152 Base-Backbone interact. energy: 1.507 local terms energy: -143.089876 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -557.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909473 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.123 local terms energy: -135.260470 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -556.122503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990409 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.036 local terms energy: -153.950663 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.868 (S_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: 451 Temperature: 1.350000 Total energy: -479.908715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.908715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903155 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.001 local terms energy: -138.846666 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 27.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.441829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740311 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.042 local terms energy: -164.417927 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -607.216736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.349660 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.000 local terms energy: -160.002905 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -601.024486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071568 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.636315 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.867 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -599.290276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633235 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.003 local terms energy: -159.838267 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.035 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -592.072909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206681 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.003 local terms energy: -154.732613 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -590.462906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797840 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.161 local terms energy: -163.748886 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -576.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370907 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.010 local terms energy: -153.997144 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.637 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: 452 Temperature: 1.250000 Total energy: -555.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375639 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.003 local terms energy: -146.769853 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.754184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.843387 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.574 local terms energy: -133.792672 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 25.089 (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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -542.835860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.249453 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.003 local terms energy: -132.657824 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -611.016936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.016936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310644 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.000 local terms energy: -164.503842 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.162 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: 453 Temperature: 0.950000 Total energy: -600.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217944 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.007 local terms energy: -164.450197 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.659552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660024 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.123 local terms energy: -158.790739 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -596.039691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.388628 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.243 local terms energy: -158.863277 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -52.010 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: 453 Temperature: 1.100000 Total energy: -586.122014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331944 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.001 local terms energy: -153.057949 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.649 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: 453 Temperature: 1.150000 Total energy: -585.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156559 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.004 local terms energy: -151.867135 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.452550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610630 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.001 local terms energy: -142.424146 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.255 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -560.952473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090739 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.324 local terms energy: -146.110525 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -469.124506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.124506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.301773 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -149.447 Base-Backbone interact. energy: 0.929 local terms energy: -113.887457 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 31.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -559.795652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286269 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.080 local terms energy: -143.267889 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.493873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.493873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618936 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.239 local terms energy: -163.534756 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -611.937190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.937190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.207678 (E_RNA) where: Base-Base interactions energy: -452.254 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.953475 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -602.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724577 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.003 local terms energy: -157.421381 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.332462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574396 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.002 local terms energy: -157.314224 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.374 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -577.175829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437342 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -164.185 Base-Backbone interact. energy: 0.182 local terms energy: -151.885922 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -576.644177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.644177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871553 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.031 local terms energy: -152.886456 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.356 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -559.833392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047421 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.015 local terms energy: -151.205094 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -559.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193025 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.772 local terms energy: -142.132266 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -562.352622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965099 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.008 local terms energy: -145.772391 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -456.256169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.256169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102476 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -138.315 Base-Backbone interact. energy: 0.386 local terms energy: -123.200491 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -5.974 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 27.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.029227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.029227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381956 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.163 local terms energy: -167.186250 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.727 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.075020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277954 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.185224 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.657 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: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.574418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652126 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.253 local terms energy: -161.205780 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.507 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: 455 Temperature: 1.050000 Total energy: -581.562717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731669 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.045 local terms energy: -150.214845 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.925182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061082 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.165 local terms energy: -156.154115 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -49.482 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -570.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196581 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.014 local terms energy: -144.980885 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -570.076790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.076790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603640 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.002 local terms energy: -149.407178 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.475633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048283 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.019 local terms energy: -136.566713 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -561.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181954 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.042 local terms energy: -155.003482 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.190 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -472.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407464 (E_RNA) where: Base-Base interactions energy: -363.700 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.004 local terms energy: -129.702645 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 20.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.579181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083898 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.228081 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -53.300 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.291126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573506 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.239 local terms energy: -166.251824 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -589.698549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047960 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.022 local terms energy: -158.404738 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -591.981046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116908 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -160.503437 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -582.183143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571287 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.020 local terms energy: -148.310693 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.453 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -575.060811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582532 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.002 local terms energy: -153.452534 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -47.827 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: 456 Temperature: 1.200000 Total energy: -556.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301389 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.012 local terms energy: -138.963438 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -46.028 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: 456 Temperature: 1.250000 Total energy: -556.854959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042027 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -139.479313 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.199533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143321 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.011 local terms energy: -138.747208 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -465.921598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902461 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.198 local terms energy: -122.606954 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -615.511936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.511936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578998 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.003 local terms energy: -163.137613 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -597.051025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241149 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.002 local terms energy: -154.469754 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -602.790085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876658 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.002 local terms energy: -159.801057 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.865 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.133932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512733 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.002 local terms energy: -158.025758 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.499078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618505 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -162.897 Base-Backbone interact. energy: 0.276 local terms energy: -153.215197 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -585.355336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504007 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.004 local terms energy: -164.201066 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -550.278676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527075 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.005 local terms energy: -135.013844 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.418 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -553.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005184 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -147.767 Base-Backbone interact. energy: 0.569 local terms energy: -147.273053 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -547.316668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369222 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.710 local terms energy: -147.439716 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -44.574 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -463.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094355 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.433 local terms energy: -132.877908 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 25.035 (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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -597.975829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052778 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.593324 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -608.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234898 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.001 local terms energy: -153.245736 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -604.032655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.032655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486035 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.002 local terms energy: -158.693346 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -51.073 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -587.504620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247404 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.575379 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.374 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -586.463140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762563 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.302554 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.933509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.933509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277790 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.002 local terms energy: -144.944584 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.068 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -562.901852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406353 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.008 local terms energy: -154.236603 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.936 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -553.807957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322846 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.011 local terms energy: -134.507665 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.515 (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: 458 Temperature: 1.300000 Total energy: -478.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541266 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.004 local terms energy: -123.341709 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 18.138 (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: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -546.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081246 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.001 local terms energy: -139.213251 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -48.370 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -605.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165770 (E_RNA) where: Base-Base interactions energy: -443.077 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.636733 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -611.956100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.060042 (E_RNA) where: Base-Base interactions energy: -460.017 where: short stacking energy: -176.961 Base-Backbone interact. energy: -0.043 local terms energy: -152.000675 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.695 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -594.955333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359574 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.002 local terms energy: -163.789048 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.520 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -594.264355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655431 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.003 local terms energy: -166.636659 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.480 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834097 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -155.285001 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.565 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -585.509551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723052 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.187023 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -560.201227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514528 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.019 local terms energy: -136.024879 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.403 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -545.766337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.766337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134872 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.021 local terms energy: -134.462757 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -461.292391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.266262 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.012 local terms energy: -114.595739 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 17.974 (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: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -544.140704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840100 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.009 local terms energy: -131.615208 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -605.272175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636995 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.079 local terms energy: -163.842809 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.126 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: 460 Temperature: 0.950000 Total energy: -599.145004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203945 (E_RNA) where: Base-Base interactions energy: -448.859 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -152.180604 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -595.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723584 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.127 local terms energy: -151.910629 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.421581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574002 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -165.400 Base-Backbone interact. energy: 0.070 local terms energy: -155.369823 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -583.040029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140166 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.003 local terms energy: -147.356963 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -575.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952266 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.576 local terms energy: -154.380238 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -559.958740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373477 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.002 local terms energy: -137.945842 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.812954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432374 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.417 local terms energy: -139.561969 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -557.687094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099835 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.456 local terms energy: -137.554701 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -45.635 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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -480.376520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159167 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.002 local terms energy: -135.319682 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 19.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -609.833930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016394 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.004 local terms energy: -169.154341 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.210426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351612 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.000 local terms energy: -171.380390 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -600.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014690 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.012 local terms energy: -163.414805 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.863386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198467 (E_RNA) where: Base-Base interactions energy: -427.089 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.108789 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -588.880486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535952 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.004 local terms energy: -157.148237 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -585.890197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100746 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.001 local terms energy: -146.139129 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -562.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855113 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.055 local terms energy: -152.126334 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -562.603390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354504 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.001 local terms energy: -136.124957 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -550.466814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970387 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.015 local terms energy: -147.638961 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.203 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: 461 Temperature: 1.350000 Total energy: -499.010665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669854 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.009 local terms energy: -142.844996 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 19.659 (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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -614.573426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.573426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030731 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -168.619724 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -602.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101639 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.122 local terms energy: -166.340899 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.934 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -599.829799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320089 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.041 local terms energy: -166.254894 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.217 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.952497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521796 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.215 local terms energy: -162.910040 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.239364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477929 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.244 local terms energy: -151.333589 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -579.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733264 (E_RNA) where: Base-Base interactions energy: -430.369 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.010 local terms energy: -149.354942 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -563.984635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212945 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.002 local terms energy: -143.061748 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -549.450693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679321 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.017 local terms energy: -138.199788 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.883460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577166 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.022 local terms energy: -129.861976 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 20.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -546.972000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269679 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.030 local terms energy: -149.040969 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -610.322658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535776 (E_RNA) where: Base-Base interactions energy: -451.545 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.003 local terms energy: -158.987885 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.121 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: 463 Temperature: 0.950000 Total energy: -600.345793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638287 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.437261 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -604.610340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751777 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.000 local terms energy: -165.376969 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.334 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.457650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079373 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.065 local terms energy: -155.227218 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.872 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -599.386379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460406 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.242180 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -575.115284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364111 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.003 local terms energy: -147.235995 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -566.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072172 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.005 local terms energy: -144.360614 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.462 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -547.743282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102099 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.007 local terms energy: -136.298490 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.377 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: 463 Temperature: 1.300000 Total energy: -485.311722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569796 (E_RNA) where: Base-Base interactions energy: -374.050 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.009 local terms energy: -131.510768 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 20.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -553.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904067 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.404 local terms energy: -145.762266 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.164 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.777927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.031714 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.000 local terms energy: -166.535318 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -598.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823202 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.004 local terms energy: -158.921290 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -601.718165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742655 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.002 local terms energy: -156.277818 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -585.586223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.586223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929082 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -152.924572 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -49.567 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -578.674810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038550 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -157.657232 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -582.590475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964369 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -161.904 Base-Backbone interact. energy: 0.131 local terms energy: -154.540600 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -564.970193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424813 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.008 local terms energy: -146.327051 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.009942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430744 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.002 local terms energy: -151.085083 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.676878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213700 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.001 local terms energy: -141.751122 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -477.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.684523 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.008 local terms energy: -131.532955 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 18.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.113872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.113872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228842 (E_RNA) where: Base-Base interactions energy: -451.667 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.560826 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.382 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286522 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.000 local terms energy: -166.625778 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.806 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961126 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.243 local terms energy: -152.794918 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.637 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -582.438143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.438143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638370 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.001 local terms energy: -150.554495 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.094304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420375 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.018 local terms energy: -152.992862 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.450 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: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -575.573662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842980 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.008 local terms energy: -148.960110 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.446 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -575.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302278 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -163.574 Base-Backbone interact. energy: 1.603 local terms energy: -147.251698 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -563.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627482 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.244 local terms energy: -142.020731 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -554.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951612 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.001 local terms energy: -143.760148 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -470.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549726 (E_RNA) where: Base-Base interactions energy: -360.140 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.101 local terms energy: -129.309223 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 19.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.501590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740333 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.001 local terms energy: -163.493196 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.087743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468471 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.008 local terms energy: -162.075110 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.906331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.403077 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.002 local terms energy: -154.133143 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.178 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -590.931012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266433 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.002 local terms energy: -152.603200 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -574.951526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180481 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.003 local terms energy: -156.612474 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.852 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.017853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317336 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.002 local terms energy: -151.839313 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -562.540397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210383 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.005 local terms energy: -147.506791 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -556.779089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097694 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.006 local terms energy: -151.711287 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -548.250386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791799 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.031 local terms energy: -144.765139 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -486.867876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854411 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.020 local terms energy: -127.448995 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.101096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247988 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.000 local terms energy: -166.428496 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266819 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.010 local terms energy: -158.474537 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -52.743 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -604.177529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316309 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.001 local terms energy: -160.813248 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -581.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387661 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.002 local terms energy: -142.249640 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.395 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.105298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704438 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.688006 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -577.217523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835154 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.002 local terms energy: -150.702670 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.271 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -568.670170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105667 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.006 local terms energy: -143.836620 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.548043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110525 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.002 local terms energy: -143.182919 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -46.496 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -547.917204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.475234 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.009 local terms energy: -137.171403 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.796 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -474.640375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.945156 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.309 local terms energy: -133.365634 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 17.305 (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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.756099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138286 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.003 local terms energy: -159.630446 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.928 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.741048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.741048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975784 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.002 local terms energy: -154.481936 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -605.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744261 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.000 local terms energy: -166.743069 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.314 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -585.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721911 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.004 local terms energy: -156.323815 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.787 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -587.889496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076140 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.001 local terms energy: -148.135456 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -587.072174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154726 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.184 local terms energy: -157.064710 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.992 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: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -562.470918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764673 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.005 local terms energy: -149.023227 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.102 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -559.211149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994323 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.010 local terms energy: -143.066832 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -50.569 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -477.625192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.625192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849989 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.011 local terms energy: -124.032856 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 16.225 (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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -543.099858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995156 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.001 local terms energy: -135.843775 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.395814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.395814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529753 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.000 local terms energy: -166.929947 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.402 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.262015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.398284 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.003 local terms energy: -164.259337 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.713499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001137 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.238 local terms energy: -161.257018 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.603 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -590.188582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338175 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.129 local terms energy: -156.672954 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.051 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -577.774947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860123 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.012 local terms energy: -147.840211 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -575.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624040 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.589 local terms energy: -150.181553 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -573.560980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054273 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.008 local terms energy: -142.855408 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -51.832 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -565.979225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444213 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.007 local terms energy: -146.392979 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.596 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: 469 Temperature: 1.300000 Total energy: -471.555741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.555741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040014 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.149 local terms energy: -129.791826 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 22.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -533.709087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166480 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.006 local terms energy: -128.702121 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938595 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.001 local terms energy: -166.210201 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -597.653235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993390 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.002 local terms energy: -159.734473 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -596.042715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281480 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.002 local terms energy: -160.871744 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887816 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.002 local terms energy: -161.272289 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.375 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -585.670380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215793 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.005 local terms energy: -154.530179 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -571.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332301 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.009 local terms energy: -142.494255 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -574.029608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362030 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.003 local terms energy: -148.608404 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.234721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691747 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.045 local terms energy: -145.092647 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -554.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579414 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.090 local terms energy: -142.843511 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -465.161757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.161757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546046 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.118 local terms energy: -131.440203 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 17.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -607.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397770 (E_RNA) where: Base-Base interactions energy: -446.102 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.000 local terms energy: -161.294955 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.589 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783796 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.000 local terms energy: -170.680909 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -590.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142454 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.042965 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -46.960 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -601.641945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877398 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.002 local terms energy: -167.153090 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.473 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -592.539417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739549 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.212 local terms energy: -157.336772 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -586.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003466 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.166 local terms energy: -157.112938 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -561.796278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124057 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.004 local terms energy: -141.633027 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -561.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545099 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.001 local terms energy: -147.708463 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.140 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -561.807828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051776 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.001 local terms energy: -151.324007 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.428 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -473.452605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945698 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.119 local terms energy: -126.794266 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 20.493 (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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -605.642122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.683973 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.002 local terms energy: -156.446843 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.462 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.730112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018596 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.000 local terms energy: -164.216771 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.370740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514916 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.045 local terms energy: -151.660142 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -596.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176565 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.289 local terms energy: -154.873480 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.196 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: 472 Temperature: 1.100000 Total energy: -581.144453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672200 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.050 local terms energy: -158.152932 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -582.620235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078788 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.041 local terms energy: -153.091828 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -586.471538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765856 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.004 local terms energy: -155.317588 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -48.275 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -575.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652763 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.007 local terms energy: -148.682440 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -552.141408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833510 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.005 local terms energy: -143.364694 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -462.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900446 (E_RNA) where: Base-Base interactions energy: -358.745 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.229 local terms energy: -124.926116 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -606.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931090 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.181 local terms energy: -163.815762 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -598.285347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607938 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.011 local terms energy: -166.513490 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -590.447604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760967 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.409449 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.402928 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.350924 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -591.603975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792666 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.129 local terms energy: -154.925074 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -46.898 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.690986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821978 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -154.533767 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -48.893 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -568.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991749 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.248 local terms energy: -138.788233 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -560.915613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242310 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.027 local terms energy: -136.035728 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -558.218915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580231 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.014 local terms energy: -141.385446 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -48.430 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -469.081335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.081335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753453 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.590 local terms energy: -132.439774 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -600.706210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844819 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.043 local terms energy: -162.671525 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.107 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: 474 Temperature: 0.950000 Total energy: -605.168696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546774 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.281 local terms energy: -164.692952 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -590.008798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448760 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.001 local terms energy: -153.872853 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.858 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -583.714904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096307 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.288 local terms energy: -147.953059 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -582.782278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960117 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.002 local terms energy: -153.787799 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -585.866577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943282 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.745240 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.244 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.919588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791159 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.674 local terms energy: -145.539088 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -552.848793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.438306 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.012 local terms energy: -140.139735 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -550.936173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299899 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.004 local terms energy: -147.031399 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -472.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451667 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.027 local terms energy: -134.864597 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 21.580 (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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298408 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.279 local terms energy: -167.083411 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -599.057511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316610 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.294 local terms energy: -162.081036 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -604.051146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117473 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.624443 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -582.041756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309690 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.294 local terms energy: -153.047062 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -590.412992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521070 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.061964 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.245103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953153 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.664 local terms energy: -150.652707 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -572.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395455 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.000 local terms energy: -147.557994 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.029 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -553.396337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664471 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.002 local terms energy: -150.010509 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -47.864 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -554.417421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.757199 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.002 local terms energy: -144.946488 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -459.343769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.343769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.303230 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.204 local terms energy: -120.192531 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 21.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -604.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365049 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.720468 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -603.970119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459881 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.292 local terms energy: -163.301310 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -596.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174460 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.005 local terms energy: -164.329972 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.081702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386732 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.123 local terms energy: -164.218237 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -51.062 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.358111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877766 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -165.605 Base-Backbone interact. energy: 0.138 local terms energy: -161.871641 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -578.562451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.923226 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.002 local terms energy: -153.582854 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.515 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -571.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678775 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -149.227893 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -568.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149825 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.001 local terms energy: -146.513670 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -553.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028515 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.044 local terms energy: -135.990095 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -449.621590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.360473 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.078 local terms energy: -104.014886 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 17.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -607.597150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872787 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.000 local terms energy: -169.538404 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -603.344522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813103 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.116 local terms energy: -171.482094 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.566475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679706 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.009 local terms energy: -165.532123 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -591.206858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667638 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -161.697 Base-Backbone interact. energy: 0.374 local terms energy: -170.489579 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810686 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.239 local terms energy: -157.418283 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -582.719005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838457 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.006 local terms energy: -157.457931 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.574778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180295 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.164 local terms energy: -148.450404 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.246 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: 477 Temperature: 1.250000 Total energy: -557.471177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965355 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.005 local terms energy: -152.481090 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -550.181149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519992 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.012 local terms energy: -140.172199 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.187 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -458.057551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.057551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868954 (E_RNA) where: Base-Base interactions energy: -364.127 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.608 local terms energy: -118.134264 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 24.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -610.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764121 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.001 local terms energy: -164.874589 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -605.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951222 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.001 local terms energy: -168.402998 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -598.149488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397230 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.240 local terms energy: -166.426437 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -591.908919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.908919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159231 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.009 local terms energy: -164.748691 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.422 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: 478 Temperature: 1.100000 Total energy: -588.192876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620170 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.004 local terms energy: -164.615352 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.967 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: 478 Temperature: 1.150000 Total energy: -575.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109555 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.132 local terms energy: -153.338549 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.944 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: 478 Temperature: 1.200000 Total energy: -567.290057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699906 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.033 local terms energy: -149.436513 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.562 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -564.840003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702622 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -150.071848 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -560.121718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294490 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.007 local terms energy: -138.670233 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -463.576638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.576638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.229811 (E_RNA) where: Base-Base interactions energy: -341.796 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.203 local terms energy: -142.636596 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 20.653 (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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -613.785148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.785148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971953 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.000 local terms energy: -167.556395 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.427043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495949 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.291 local terms energy: -160.710729 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -599.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298443 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.791576 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581952 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.030 local terms energy: -158.081440 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -50.123 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.186261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298794 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.003 local terms energy: -158.250217 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -583.101143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417027 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.021 local terms energy: -152.109877 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -574.807034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160591 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -151.081450 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -567.154678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.397961 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.002 local terms energy: -142.480522 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -537.410075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923962 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.038 local terms energy: -143.931930 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -48.052 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -439.802244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.802244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705202 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.162 local terms energy: -125.186511 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 19.903 (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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.667674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.667674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855216 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.953078 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -600.741789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.741789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013982 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.012 local terms energy: -159.980707 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -602.424206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664546 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.387 local terms energy: -164.500042 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -593.450878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690716 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.006 local terms energy: -153.994309 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -582.212047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455553 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.243 local terms energy: -157.352532 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -573.965747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449918 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.043 local terms energy: -147.716607 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -573.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843074 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.017 local terms energy: -154.839871 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -553.548043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942028 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.011 local terms energy: -145.279745 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -553.804573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052629 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.009 local terms energy: -151.503792 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -50.066 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -438.326574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.326574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468474 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.223 local terms energy: -131.559739 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 19.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.093581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.093581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260191 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.004 local terms energy: -159.830156 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -607.442000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.548852 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.002 local terms energy: -166.308256 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -591.675680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848515 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.003 local terms energy: -154.399763 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346414 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.004 local terms energy: -144.836582 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -594.912928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280460 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.000 local terms energy: -162.522398 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.138430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961491 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.010 local terms energy: -153.200675 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.164 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: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -573.051752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482292 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.015 local terms energy: -165.529448 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -574.018027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126666 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.007 local terms energy: -152.206383 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -547.808258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441405 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.587 local terms energy: -150.599893 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -439.352609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.352609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732799 (E_RNA) where: Base-Base interactions energy: -336.395 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.241 local terms energy: -125.524771 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 20.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.769624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825471 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.018 local terms energy: -165.450385 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793984 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.007 local terms energy: -169.416829 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -596.917286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241190 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.004 local terms energy: -156.107767 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -585.938990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169361 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.044 local terms energy: -153.271668 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.253 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -588.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012555 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -167.367 Base-Backbone interact. energy: 2.086 local terms energy: -154.919659 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -570.430334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649815 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.002 local terms energy: -157.027506 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -582.316920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542041 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.082 local terms energy: -155.233145 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -563.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171928 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.575 local terms energy: -149.173186 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -557.437625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865992 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.002 local terms energy: -134.472035 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.119 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: 482 Temperature: 1.350000 Total energy: -433.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.554840 (E_RNA) where: Base-Base interactions energy: -331.138 where: short stacking energy: -129.055 Base-Backbone interact. energy: 1.259 local terms energy: -124.675539 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 20.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -607.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146205 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.043 local terms energy: -165.820213 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -52.024 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -599.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246937 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.008 local terms energy: -164.665052 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.161 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -602.464311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926891 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -169.467187 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -589.703554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079099 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.003 local terms energy: -164.840376 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -584.530957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843109 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.015 local terms energy: -154.525583 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -569.204135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638548 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.083 local terms energy: -149.451569 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.215 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -561.524611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698226 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.002 local terms energy: -139.922158 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -560.481147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034831 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.001 local terms energy: -139.653825 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.936656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373872 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -149.511799 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.021 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: 483 Temperature: 1.350000 Total energy: -422.570453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.570453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.921202 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.147 local terms energy: -131.544889 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 22.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -605.645928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832886 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.005 local terms energy: -169.150189 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -612.929546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966115 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.000 local terms energy: -166.868229 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.487454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763544 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.282 local terms energy: -160.612576 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.591 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -595.371230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401114 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.045 local terms energy: -159.776376 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -578.110778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527908 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.000 local terms energy: -151.159283 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -44.891 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -577.995360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207811 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.130172 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -579.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752513 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.001 local terms energy: -159.900798 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.910 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -567.378821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553188 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -149.356326 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.944 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -563.926177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572492 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.658 local terms energy: -147.558710 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -442.475579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.288408 (E_RNA) where: Base-Base interactions energy: -354.418 where: short stacking energy: -135.734 Base-Backbone interact. energy: 1.352 local terms energy: -115.351987 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 20.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535532 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.003 local terms energy: -165.592601 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -603.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347236 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.129 local terms energy: -160.265223 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -604.235709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461907 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.002 local terms energy: -165.194237 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -614.528300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578069 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.123 local terms energy: -168.726573 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -588.314894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.314894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468370 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.005 local terms energy: -151.436683 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.991920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194668 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.005 local terms energy: -160.795955 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.538 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -571.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711949 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.008 local terms energy: -140.245962 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -572.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602973 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -145.833415 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -549.674443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.937411 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.588 local terms energy: -140.267736 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -442.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406975 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.490 local terms energy: -121.481636 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 20.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420763 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.002 local terms energy: -164.577517 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.592043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003636 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.245 local terms energy: -152.862004 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.264 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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -596.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597351 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.049 local terms energy: -161.946641 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.085 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383474 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.036 local terms energy: -149.961833 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.993 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: 486 Temperature: 1.100000 Total energy: -585.145134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240364 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.005 local terms energy: -150.063724 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.051 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -578.302470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785358 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.599498 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -582.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120839 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.010 local terms energy: -156.502716 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -558.351958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873105 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.532560 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -542.872227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391878 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -132.902082 where: bonds (distance) C4'-P energy: -6.082 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -444.936175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.936175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041806 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.096 local terms energy: -120.766433 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792338 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.128 local terms energy: -162.634151 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -611.325710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.731801 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.122 local terms energy: -165.858133 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.669 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -594.205492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410629 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.576 local terms energy: -166.061852 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -587.529858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884014 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -165.993 Base-Backbone interact. energy: 0.444 local terms energy: -158.444196 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.451 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -580.145787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355196 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.013 local terms energy: -156.140544 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.027 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: 487 Temperature: 1.150000 Total energy: -587.134592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365023 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -152.182561 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.335 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: 487 Temperature: 1.200000 Total energy: -572.495301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927057 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.007 local terms energy: -163.629834 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -561.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610321 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.000 local terms energy: -149.634531 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.845 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -554.495457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655983 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.001 local terms energy: -138.389364 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -442.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.857300 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -121.813 Base-Backbone interact. energy: 1.419 local terms energy: -134.769449 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -602.739162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820494 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.214 local terms energy: -162.468087 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -601.391133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517374 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.000 local terms energy: -157.252198 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -587.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751126 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.007 local terms energy: -148.719353 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.585239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746689 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.016 local terms energy: -159.347544 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -584.742104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988550 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.002 local terms energy: -158.236123 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.360 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: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -585.171747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350035 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.778047 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -557.556361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748356 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.003 local terms energy: -130.357311 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -560.696771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060361 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.003 local terms energy: -146.681458 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.255 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -575.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147188 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.004 local terms energy: -145.329107 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -457.757417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880632 (E_RNA) where: Base-Base interactions energy: -347.172 where: short stacking energy: -129.187 Base-Backbone interact. energy: 1.059 local terms energy: -134.767299 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 23.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.745749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965665 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.005 local terms energy: -163.735468 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.888 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -595.959273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231715 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.010 local terms energy: -161.337528 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.513 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.240069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397697 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.295 local terms energy: -159.864887 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -592.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498346 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.129 local terms energy: -161.081948 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -573.586562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941429 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -150.561786 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -563.289600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721773 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.224 Base-Backbone interact. energy: 1.730 local terms energy: -135.311427 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -578.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.765220 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.122 local terms energy: -152.949093 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -568.446482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539601 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -161.412 Base-Backbone interact. energy: 0.545 local terms energy: -146.925649 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -548.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369818 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.002 local terms energy: -132.655750 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -456.531562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.531562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588449 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -141.284 Base-Backbone interact. energy: 7.589 local terms energy: -120.877027 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 22.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -610.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756563 (E_RNA) where: Base-Base interactions energy: -450.077 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.679144 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -607.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500794 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.616767 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.457 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -599.982459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687410 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.008 local terms energy: -164.482232 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.660 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -587.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890073 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.005 local terms energy: -156.168099 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -583.825523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499360 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.280 local terms energy: -155.602174 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -567.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410210 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.150066 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -575.842152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004750 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -164.306 Base-Backbone interact. energy: 0.221 local terms energy: -144.948351 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.455 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -564.465547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514673 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -138.227354 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.598 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -556.783612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223660 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.003 local terms energy: -145.810111 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -434.772611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.036191 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -134.079 Base-Backbone interact. energy: 0.783 local terms energy: -118.645278 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 21.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733670 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -168.478947 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -599.694996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399978 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.000 local terms energy: -171.058366 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.434 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -597.249500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402551 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.003 local terms energy: -161.361702 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.194660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333183 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.001 local terms energy: -155.678415 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959824 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.002 local terms energy: -156.696620 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.317 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -574.313355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540746 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.084 local terms energy: -143.295491 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.944 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -566.763628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838249 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.041 local terms energy: -140.082275 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -573.708734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895660 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.004 local terms energy: -152.947602 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -559.697757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741115 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.052 local terms energy: -139.238302 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.407 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -439.097190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.097190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785003 (E_RNA) where: Base-Base interactions energy: -334.441 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.079 local terms energy: -129.264783 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 24.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -618.590969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.590969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637828 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.371 local terms energy: -168.078797 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -600.717750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.717750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820591 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.000 local terms energy: -164.704104 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.152 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -601.854578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332392 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.018680 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.401914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593973 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.004 local terms energy: -153.384606 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -581.381681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275350 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -169.474 Base-Backbone interact. energy: 1.772 local terms energy: -158.752529 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -570.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259576 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.003 local terms energy: -144.532561 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -565.000071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321841 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.172 local terms energy: -142.011580 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -577.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625294 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -164.719 Base-Backbone interact. energy: 0.676 local terms energy: -161.670968 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -568.511720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908239 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.004 local terms energy: -149.715002 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -442.166022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.166022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.938638 (E_RNA) where: Base-Base interactions energy: -347.442 where: short stacking energy: -134.769 Base-Backbone interact. energy: -1.913 local terms energy: -115.583019 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 22.773 (S_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: 493 Temperature: 0.900000 Total energy: -603.499644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617488 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.001 local terms energy: -152.989433 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -602.838754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144234 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.419498 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -598.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799456 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.003 local terms energy: -161.208844 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -594.577684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919296 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.002 local terms energy: -160.803635 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -582.233565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525253 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.035 local terms energy: -154.092366 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.360 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -577.104480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673715 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.042 local terms energy: -160.151077 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.199 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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -561.807904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108394 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.004 local terms energy: -147.476997 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -569.372602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747238 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.007 local terms energy: -149.112655 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -555.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728829 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.290 local terms energy: -153.475657 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -447.967319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.967319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662603 (E_RNA) where: Base-Base interactions energy: -351.202 where: short stacking energy: -135.378 Base-Backbone interact. energy: 0.076 local terms energy: -119.536586 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 22.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -607.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091875 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.270982 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -604.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219164 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.001 local terms energy: -167.211390 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -602.814587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.814587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084536 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.002 local terms energy: -164.830968 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -602.339724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608797 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.001 local terms energy: -165.639518 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -580.840526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070326 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.001 local terms energy: -144.511653 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -570.767700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088635 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.487 local terms energy: -149.838385 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -579.771992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045711 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.013 local terms energy: -162.993546 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -545.443770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.443770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996709 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -151.316 Base-Backbone interact. energy: 0.557 local terms energy: -148.425249 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -548.973264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598345 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.002 local terms energy: -144.172275 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -445.697637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632973 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.354 local terms energy: -134.367573 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 22.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -613.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698923 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.004 local terms energy: -168.736006 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -605.785106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960083 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.420324 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.274 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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -597.283618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.633648 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.012 local terms energy: -163.145070 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -583.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916340 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.368 local terms energy: -153.359532 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -579.979848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331268 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.249 local terms energy: -149.939051 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -583.513427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721765 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.012 local terms energy: -149.008214 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.282 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: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -577.392292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909335 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.002 local terms energy: -152.116633 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -555.239574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.424334 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.033 local terms energy: -144.509652 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -548.347427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713966 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.014 local terms energy: -135.400301 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -438.648038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.416446 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.138 local terms energy: -105.859250 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 19.768 (S_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: 496 Temperature: 0.900000 Total energy: -613.479031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732498 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.000 local terms energy: -172.823198 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -605.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259475 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.004 local terms energy: -162.366928 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -595.955323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125208 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.214833 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -589.828912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924670 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -161.764124 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -585.499667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991755 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.000 local terms energy: -162.418436 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.657 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -577.141180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475059 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -149.461175 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.231 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -554.275003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737568 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.076 local terms energy: -148.215178 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.334 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: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -563.909846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064851 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.004 local terms energy: -155.695535 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -551.776375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244402 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.080 local terms energy: -140.842346 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.977 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -428.507228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.507228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356879 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.208 local terms energy: -122.538484 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 23.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -609.617060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.617060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855109 (E_RNA) where: Base-Base interactions energy: -448.371 where: short stacking energy: -176.338 Base-Backbone interact. energy: -0.123 local terms energy: -161.361490 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -603.556230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.727280 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.004 local terms energy: -162.675960 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -594.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626574 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.788 local terms energy: -159.115326 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -590.309602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553400 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.000 local terms energy: -158.143776 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -592.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591303 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.043 local terms energy: -165.043560 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -572.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506305 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.004 local terms energy: -145.326810 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -47.981 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -570.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783796 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.710240 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -576.967978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145574 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -144.251610 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -558.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727290 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -160.187 Base-Backbone interact. energy: 1.896 local terms energy: -149.898837 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -420.498843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.498843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.111157 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -113.991 Base-Backbone interact. energy: 0.192 local terms energy: -119.397794 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 24.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -610.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541399 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.001 local terms energy: -166.550621 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -599.386225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569302 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.017 local terms energy: -158.873348 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -601.537435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877082 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.000 local terms energy: -164.263182 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -50.948 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -584.200451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698870 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.018 local terms energy: -156.628570 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -586.243874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395420 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.005 local terms energy: -153.121084 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -579.200447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476022 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.660300 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -570.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831420 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.043 local terms energy: -149.886376 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.110 (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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -560.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354755 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.005 local terms energy: -141.180626 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -553.528061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898032 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.007 local terms energy: -142.477706 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -45.057 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -404.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.386410 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.003 local terms energy: -129.854225 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 23.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -605.675042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976432 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.000 local terms energy: -167.735858 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -596.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658169 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.293 local terms energy: -155.378881 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.978091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338221 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.002 local terms energy: -159.504687 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -594.437168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671260 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.012 local terms energy: -156.738091 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -580.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069395 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.003 local terms energy: -153.280859 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -581.760909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043338 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.005 local terms energy: -149.551986 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -567.691935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914004 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.000 local terms energy: -147.753806 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -566.097688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355862 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.112 local terms energy: -148.111270 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.345 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -572.853810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192326 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -150.803720 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -52.165 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: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -418.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.232110 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.401 local terms energy: -118.000203 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 27.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -608.593780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.593780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893261 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.240 local terms energy: -168.765360 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -607.563276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741017 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.000 local terms energy: -158.004150 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -597.896277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065164 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.165 local terms energy: -164.582198 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.431 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: 500 Temperature: 1.050000 Total energy: -590.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908872 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.001 local terms energy: -154.068463 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -581.587020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651735 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.003 local terms energy: -142.353360 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.006171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611221 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.002 local terms energy: -145.388354 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -570.066207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914318 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.006 local terms energy: -142.496867 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -547.871660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200470 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.007 local terms energy: -140.854333 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -552.104899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395014 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.003 local terms energy: -138.190406 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -450.844257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.844257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043005 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.046 local terms energy: -116.768498 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 26.199 (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: 501 Temperature: 0.900000 Total energy: -609.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286977 (E_RNA) where: Base-Base interactions energy: -449.536 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.002 local terms energy: -159.749365 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -606.457087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714820 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.084 local terms energy: -164.684217 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.786 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -594.333750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399706 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.000 local terms energy: -154.480523 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -598.091756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474207 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.001 local terms energy: -159.462732 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.436 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -573.731074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115345 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.004 local terms energy: -157.357934 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -561.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821378 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.085 local terms energy: -141.830316 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -576.475574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796334 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.004 local terms energy: -153.905352 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -565.706724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846744 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -137.149909 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -550.407078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671523 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.002 local terms energy: -138.612868 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -482.972510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.972510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166736 (E_RNA) where: Base-Base interactions energy: -379.690 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.404 local terms energy: -128.609769 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 25.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13920537 moves confirmed later: 14108247 all moves confirmed: 28028784 percent of confirmed moves: 3.503598 current total energy: -583.703539 recalc. total energy: -583.703539 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15367977 moves confirmed later: 15588134 all moves confirmed: 30956111 percent of confirmed moves: 3.869514 current total energy: -573.482527 recalc. total energy: -573.482527 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13952439 moves confirmed later: 14148383 all moves confirmed: 28100822 percent of confirmed moves: 3.512603 current total energy: -543.170619 recalc. total energy: -543.170619 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14047709 moves confirmed later: 14250291 all moves confirmed: 28298000 percent of confirmed moves: 3.537250 current total energy: -560.626938 recalc. total energy: -560.626938 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13806149 moves confirmed later: 13996563 all moves confirmed: 27802712 percent of confirmed moves: 3.475339 current total energy: -518.656322 recalc. total energy: -518.656322 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13654659 moves confirmed later: 13845735 all moves confirmed: 27500394 percent of confirmed moves: 3.437549 current total energy: -525.362339 recalc. total energy: -525.362339 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13762935 moves confirmed later: 13954519 all moves confirmed: 27717454 percent of confirmed moves: 3.464682 current total energy: -537.502187 recalc. total energy: -537.502187 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13896127 moves confirmed later: 14094775 all moves confirmed: 27990902 percent of confirmed moves: 3.498863 current total energy: -523.928041 recalc. total energy: -523.928041 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13818125 moves confirmed later: 14011601 all moves confirmed: 27829726 percent of confirmed moves: 3.478716 current total energy: -514.475076 recalc. total energy: -514.475076 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17355713 moves confirmed later: 17588747 all moves confirmed: 34944460 percent of confirmed moves: 4.368057 current total energy: -407.346905 recalc. total energy: -407.346905 out arg RESULTS//1/H89-1d65f88a_01 Time of doing 8000000 iterations: 5392.277 seconds